Research Profile

Michael Nolan

Biography

My primary interest is in applying first principles modelling to metal oxides, in particular in the following research themes: 

My primary interest is in applying first principles modelling to metal oxides, in particular in the following research themes: 

Design of New Catalysts for Methanol Synthesis from syn gas:

We are partner in a European Commission Framework 7 NMP-2013-LARGE project, BIOGO, in which our role is to use first principles DFT simulations to design new catalysts compositions for synthesis of methanol from syn gas, and also examine the synthesis of higher alcohols. BIOGO runs from 2013 - 2017.

Press Release for the start of BIOGO:  http://www.biogo.eu/fileadmin/user_upload/BIOGO_Launch_Press-Release.pdf

The BIOGO website is: http://www.biogo.eu

Metal Oxides in Renewable Energy Applications. We held a Science Foundation Ireland Starting Investigator Grant (SIRG) "Engineering Metal Oxide Interfaces for Renewable Energy Applications (EMOIN)", from 2009 - 2014, in which we successfully demonstrated that metal oxide heterostructures composed of a nanscale metal oxide cluster adsorbed on TiO2 surfaces (rutile and anatase) are potentially interesting visible light active photocatalysts.

A number of heterostructures have been investigated, among which TiO2 clusters adsorbed at rutile (110), FeOx clusters also adsorbed at rutile (110) and CrOx clusters adsorbed at rutile (110) show reduced band gaps compared with pure TiO2, which will induce visible light absorption. The heterostructure also allows for charge separation upon light excitation, thus making these structures potential visible light active photocatalysts. A collaboration with Prof. H. Tada in Japan throughout this project, lead to successful synthesis of many oxide nanocluster-modified TiO2 systems, and showed excellent agreement between the calculations and the experiments.

A Science Foundation Ireland funded US-Ireland R &D Partnership program project together with University of Ulster (Tony Byrne) and Northwestern University (Kimberly Gray) runs from September 2014 - August 2017. We are aiming to design photocatalysts to activate CO2 for production of useful fuels/chemicals, building on our successful SIRG project and working directly with experiment. Also of interest are water splitting (modelling water oxidation) and H2 splitting, to allow hydrogenation.

Publications included:  

Reactivity of sub 1nm Supported Clusters: (TiO2)n Clusters Supported on Rutile TiO2 (110), A. Iwaszuk and M. Nolan, Physical Chemistry Chemical Physics, 2011, vol. 13, p. 3233 

Surface Modification of TiO2 with Metal Oxide Nanoclusters: a Route to Composite Photocatalytic Materials, M. Nolan, Chemical Communications, 2011, vol. 47, p. 8617 

Electronic Coupling in Iron Oxide-Modified TiO2 Leads to a Reduced Band Gap and Charge Separation for Visible Light Active Photocatalysis, M. Nolan, Physical Chemistry Chemical Physics, 2011, vol. 13, p. 18149

Tin oxide-Surface Modified Anatase Titanium(IV) Dioxide with Enhanced UV-Light Photocatalytic Activity, M. Fujishima, Q. Jin, H. Yamamoto, H. Tada and M. Nolan, Physical Chemistry Chemical Physics, 2012, vol. 14, p. 705

Molecular Metal Oxide Cluster-Surface Modified Titanium(IV) Dioxide Photocatalysts, H. Tada, A. Iwaszuk and M. Nolan, Australian Journal of Chemistry, 2012, vol. 65, p.  624 (Invited review for special issue on Global Artifical Photosynthesis)

The Photocatalytic Activities of Tin(IV) Oxide-Surface M odified Titanium (IV) Dioxide Show a Strong Sensitivity of the TiO2 Crystal Form, Q. Jin, M. Fujishima, M. Nolan, A. Iwaszuk and H. Tada, Journal of Physical Chemistry C, 2012, vol. 116, p.  12621 (Link)

First Principles Prediction of New Photocatalyst Materials with Visible Light Absorption and Improved Charge Separation: Surface Modification of Rutile TiO2 with Nanoclusters of MgO and Ga2O3, M. Nolan, ACS Applied Materials and Interfaces, 2012, vol. 4, p. 5863(Link)

TiO2 Nanocluster Modified-Rutile TiO2 Photocatalyst: a First Principles Investigation, A. Iwaszuk, P. A. Mulheran and M. Nolan, Journal of Materials Chemistry A, 2013, vol. 1, p. 2515

Origin of the Visible Light Response of Nickel(II)Oxide Cluster-Surface Modified Titanium(IV) Dioxide, A. Iwaszuk, M. Nolan, Q. Jin, M. Fujishima and H. Tada, Journal of Physical Chemistry C, 2013, vol. 117, p. 2709{Link)

SnO-nanocluster modified anatase TiO2 photocatalyst: exploiting the Sn(II) lone pair for a new photocatalyst material with visible light absorption and charge carrier separation, A. Iwaszuk and M. Nolan, J. Mater. Chem. A, 2013, DOI: 10.1039/C3TA10647K

 Loading Effect in Copper (II) Oxide Cluster-Surface Modified Titanium (IV) Oxide on the Visible-and UV-Light Activities, Q Jin, M Fujishima, M Nolan, H Tada, A Iwaszuk, The Journal of Physical Chemistry C, 2013, vol. 117,

Lead Oxide-Modified TiO2 Photocatalyst: Tuning Light Absorption and Charge Carrier Separation by Lead Oxidation State, A Iwaszuk, M Nolan, Catal. Sci. Technol, 2013

Electronic Structure and Reactivity of Metal Oxides:

Since 2003, we have been applying DFT to the study of the electronic structure of reducible metal oxides, primarily cerium dioxide and titanium dioxide. For ceria, we provided the first consistent description of the reduced surfaces (in which an oxygen vacancy is present) whereby reduced Ce3+ ions are formed, which are notoriously difficult to treat with standard DFT approaches. The dependence of the reactivity on surface structure, as measured by the oxygen vacnacy formation energy, has been investigated. We have also presented a number of studies in recent years on the eletronic structure of doped ceria (in which Ce ions are substituted for another metal cation, e.g. Ti, La or Pd) and investigated the effect of this on the reactivity of ceria. 

We have also explored the adsorption of small molecules such as CO and NO2 at oxidised and reduced ceria surfaces, both undoped and doped. Our work on the adsorption of both molecules at different ceria surfaces clarified for the first time a number of important points, including (i) the effect of surface structure on reactivity: CO only physisorbs at the (111 )surface, both chemisorbs, forming a carbonate, at the (110) and (100) surfaces, (ii) once Ce3+ ions are present, NO2 will react strongly, with charge transfer from the reduced surface to the molecule, with dissociates, (iii) doping of the surface, especially (111), can be used to enhance CO oxidation, but without harming NO2 reduction

As part of our work on TiO2 in photocatalysis,  we have also studied substitutional doping of bulk TiO2 and the rutile (110) surface, with an emphasis on comparing DFT and DFT+U descriptions of this process. For trivalent dopants, the DFT+U and hybrid DFT descriptions are consistent in so far as both predict an oxygen polaron forming upon direct replacement of Ti with the dopant. In addition, DFT+U and hybrid DFT show that the compensating oxygen vacacy forms for Al, Ga and In doped into bulk rutile. Although, the differences between the quantitative energies need to be further investigated. For tetravalent dopants, Zr and Ce, it is interesting to see that the band gap change with Ce doping depends on the exact DFT+U set-up: one can select DFT+U parameters to have no change or a small decrease; in contrast HSE06 gives no change in the band gap. Furthermore, while both approaches will predict that Ce doped TiO2 has a smaller oxygen vacancy formation energy, the precise destination of the released electrons depends on the DFT+U set up used. Thus, one needs to be careful with DFT+U descriptions of energy gap changes and electron distributions. 

Publications include:

Density Functional Theory Studies of the Structure and Electronic Structure of Pure and Defective Low Index Surfaces of Ceria, M. Nolan, S. Grigoleit, D. C. Sayle, S. C. Parker and G. W. Watson, Surface Science, 2005, vol. 576, p. 217

The Electronic Structure of Oxygen Vacancy Defects at the Low Index Surfaces of Ceria, M. Nolan, S. C. Parker and G. W. Watson, Surface Science, 2005, vol. 595, p. 223

CeO2 Catalyzed Conversion of CO, NO2 and NO from First Principles Energetics, M. Nolan, S. C. Parker and G. W. Watson, Physical Chemistry Chemical Physics, 2006, vol. 8, p. 216 (Communication)

Oxygen Vacancy Formation and Migration in Ceria, M. Nolan, J. E. Fearon and G. W. Watson, Solid State Ionics, 2006, vol. 177, p. 3069

Vacancy Formation and CO Adsorption on Gold-Doped Ceria Surfaces, M. Nolan, V. Soto Verdugo and H. Metiu, Surface Science,2008, vol. 602, p. 2734

Molecular Adsorption at Doped Ceria Surfaces, M. Nolan, Journal of Physical Chemistry C, 2009, vol. 113, p. 2425

Doping of Ceria Surfaces with Lanthanum: a DFT+U Study, I. Yeriskin and M. Nolan, Journal of Physics: Condensed Matter, 2010, vol. 22, 135004

Formation of Ce3+ at the Cerium Dioxide (110) Surface by Doping, M. Nolan, Chemical Physics Letters, 2010, vol. 492, p. 115

Hybrid Density Functional Theory Description of Oxygen Vacancies at the Ceria (110) and (100) Surfaces, M. Nolan, Chemical Physics Letters, 2010, vol. 499, p. 125

Charge Compensation and Ce3+ Formation in Trivalent Doping of the CeO2 (110) surface: The Key Role of Dopant Ionic Radius, M. Nolan, Journal of Physical Chemistry C, 2011, vol. 115, p. 6671

Enhanced Oxygen Vacancy Formation on Ceria (111) and (110) Surfaces Doped with Divalent Cations, M. Nolan, Journal of Materials Chemistry, 2011, vol. 21, p. 9160

On the Interaction of Mg with the (111) and (110) Surfaces of Ceria, M. Nolan,  Y. Lykhach ,  N. Tsud ,  T. Skála ,  T. Staudt ,  K. C. Prince,  V. Matolín andJ. Libuda

Charge Transfer and Formation of Ce3+ upon Adsorption of Metal Atoms of the (110) Surface of Ceria, M. Nolan, J. Chem. Phys., 2012, vol. 136, p. 134703

 Modifying ceria (111) with a TiO2 nanocluster for enhanced reactivity, M Nolan, The Journal of Chemical Physics 139 (18), 184710

Electronic Structure of Point Defects in Controlled Self Doping of the TiO2 (110) surface: a combined photoemission spectroscopy and density functional theory study, M. Nolan, S. D. Elliott, R. A. Bennett, J. S. Mulley, M. Basham and P. A. Mulheran, Physical Review B2008, vol. 77, 235424

Non-stoichiometric oxide and metal interfaces and reactions, R. A. Bennett, J. S. Mulley, M. Nolan, S. D. Elliott, M. Basham and P. A. Mulheran, Applied Physics A, 2009, vol. 96, p. 543.

Charge Transfer in Cr Adsorption and Reaction at the Rutile TiO2 (110) Surfaces, M. Nolan, J. S. Mulley and R. A. Bennett, Physical Chemistry Chemical Physics, 2009, vol. 11, p. 2156

Surface and Interstitial Ti Diffusion at the Rutile TiO2(110) Surface, P. A. Mulheran, M. Nolan, C. S. Browne, M. Basham, E. Sanville and R. A. Bennett, Physical Chemistry Chemical Physics, 2010, vol. 12, p. 9742

The Electronic Structure and Reactivity of Ce and Zr Doped TiO2: Assessing the Reliability of Density Functional Theory Approaches, A. Iwaszuk and M. Nolan, Journal of Physical Chemistry C, 2011, vol. 115, p. 12995

Charge compensation in trivalent doped bulk rutile TiO2, A. Iwaszuk and M. Nolan, Journal of Physics Condensed Matter, 2011, vol. 23, art. 334207

An exciting paper is "Direct Evidence of Fe^{2+}-Fe^{3+} Charge Ordering in the Ferrimagnetic Hematite-Ilmenite Fe_ {1.35} Ti_ {0.65} O_ {3-δ} Thin Films" by L Bocher, E Popova, M Nolan, A Gloter, E Chikoidze, K March, B Warot-Fonrose et al, which appeared in PRL (Physical review letters 111 (16), 167202). This was a joint effort with Two groups in France using SuperSTEM HAADF to examine charge ordering of Fe2+/Fe3+ in an Ilmenite-like structure. Our DFT simulations were able to demonstrate that the presence of O vacancies was needed to explain the ordered Fe2+/Fe3+ charge distribution.


Semiconducting Nanowires and Photovoltaics

SiNAPS project - modelling of Si nanowires for photovoltaics.

This project finished on 31/10/2013 and we have published  four papers to date, including one with our experimental collaborators on the project:

Revisiting the Dependence of the Optical and Mobility Gaps of Hydrogenated Amorphous Silicon on Hydrogen Concentration, M Legesse, M Nolan, G Fagas, The Journal of Physical Chemistry C, 2013, vol. 117,

 A miniaturised autonomous sensor based on nanowire materials platform: the SiNAPS mote, N Koshro-Pour, M Kayal, G Jia, B Eisenhawer, F Falk, A Nightingale, et al., SPIE Microtechnologies, 2012, 87631Q-87631Q-14

Surface orientation effects in crystalline–amorphous silicon interfaces. M Nolan, M Legesse, G Fagas. Physical Chemistry Chemical Physics 2012, vol. 14 (43), 15173-15179

Component design and testing for a miniaturised autonomous sensor based on a nanowire materials platform, G Fagas, M Nolan, YM Georgiev, R Yu, O Lotty, N Petkov, JD Holmes et al, Microsystem Technologies 2014, vol. 20 (4-5), 971-988




My primary interest is in applying first principles modelling to metal oxides, in particular in the following research themes: 

My primary interest is in applying first principles modelling to metal oxides, in particular in the following research themes: 

Design of New Catalysts for Methanol Synthesis from syn gas:

We are partner in a European Commission Framework 7 NMP-2013-LARGE project, BIOGO, in which our role is to use first principles DFT simulations to design new catalysts compositions for synthesis of methanol from syn gas, and also examine the synthesis of higher alcohols. BIOGO runs from 2013 - 2017.

Press Release for the start of BIOGO:  http://www.biogo.eu/fileadmin/user_upload/BIOGO_Launch_Press-Release.pdf

The BIOGO website is: http://www.biogo.eu

Metal Oxides in Renewable Energy Applications. We held a Science Foundation Ireland Starting Investigator Grant (SIRG) "Engineering Metal Oxide Interfaces for Renewable Energy Applications (EMOIN)", from 2009 - 2014, in which we successfully demonstrated that metal oxide heterostructures composed of a nanscale metal oxide cluster adsorbed on TiO2 surfaces (rutile and anatase) are potentially interesting visible light active photocatalysts.

A number of heterostructures have been investigated, among which TiO2 clusters adsorbed at rutile (110), FeOx clusters also adsorbed at rutile (110) and CrOx clusters adsorbed at rutile (110) show reduced band gaps compared with pure TiO2, which will induce visible light absorption. The heterostructure also allows for charge separation upon light excitation, thus making these structures potential visible light active photocatalysts. A collaboration with Prof. H. Tada in Japan throughout this project, lead to successful synthesis of many oxide nanocluster-modified TiO2 systems, and showed excellent agreement between the calculations and the experiments.

A Science Foundation Ireland funded US-Ireland R &D Partnership program project together with University of Ulster (Tony Byrne) and Northwestern University (Kimberly Gray) runs from September 2014 - August 2017. We are aiming to design photocatalysts to activate CO2 for production of useful fuels/chemicals, building on our successful SIRG project and working directly with experiment. Also of interest are water splitting (modelling water oxidation) and H2 splitting, to allow hydrogenation.

Publications included:  

Reactivity of sub 1nm Supported Clusters: (TiO2)n Clusters Supported on Rutile TiO2 (110), A. Iwaszuk and M. Nolan, Physical Chemistry Chemical Physics, 2011, vol. 13, p. 3233 

Surface Modification of TiO2 with Metal Oxide Nanoclusters: a Route to Composite Photocatalytic Materials, M. Nolan, Chemical Communications, 2011, vol. 47, p. 8617 

Electronic Coupling in Iron Oxide-Modified TiO2 Leads to a Reduced Band Gap and Charge Separation for Visible Light Active Photocatalysis, M. Nolan, Physical Chemistry Chemical Physics, 2011, vol. 13, p. 18149

Tin oxide-Surface Modified Anatase Titanium(IV) Dioxide with Enhanced UV-Light Photocatalytic Activity, M. Fujishima, Q. Jin, H. Yamamoto, H. Tada and M. Nolan, Physical Chemistry Chemical Physics, 2012, vol. 14, p. 705

Molecular Metal Oxide Cluster-Surface Modified Titanium(IV) Dioxide Photocatalysts, H. Tada, A. Iwaszuk and M. Nolan, Australian Journal of Chemistry, 2012, vol. 65, p.  624 (Invited review for special issue on Global Artifical Photosynthesis)

The Photocatalytic Activities of Tin(IV) Oxide-Surface M odified Titanium (IV) Dioxide Show a Strong Sensitivity of the TiO2 Crystal Form, Q. Jin, M. Fujishima, M. Nolan, A. Iwaszuk and H. Tada, Journal of Physical Chemistry C, 2012, vol. 116, p.  12621 (Link)

First Principles Prediction of New Photocatalyst Materials with Visible Light Absorption and Improved Charge Separation: Surface Modification of Rutile TiO2 with Nanoclusters of MgO and Ga2O3, M. Nolan, ACS Applied Materials and Interfaces, 2012, vol. 4, p. 5863(Link)

TiO2 Nanocluster Modified-Rutile TiO2 Photocatalyst: a First Principles Investigation, A. Iwaszuk, P. A. Mulheran and M. Nolan, Journal of Materials Chemistry A, 2013, vol. 1, p. 2515

Origin of the Visible Light Response of Nickel(II)Oxide Cluster-Surface Modified Titanium(IV) Dioxide, A. Iwaszuk, M. Nolan, Q. Jin, M. Fujishima and H. Tada, Journal of Physical Chemistry C, 2013, vol. 117, p. 2709{Link)

SnO-nanocluster modified anatase TiO2 photocatalyst: exploiting the Sn(II) lone pair for a new photocatalyst material with visible light absorption and charge carrier separation, A. Iwaszuk and M. Nolan, J. Mater. Chem. A, 2013, DOI: 10.1039/C3TA10647K

 Loading Effect in Copper (II) Oxide Cluster-Surface Modified Titanium (IV) Oxide on the Visible-and UV-Light Activities, Q Jin, M Fujishima, M Nolan, H Tada, A Iwaszuk, The Journal of Physical Chemistry C, 2013, vol. 117,

Lead Oxide-Modified TiO2 Photocatalyst: Tuning Light Absorption and Charge Carrier Separation by Lead Oxidation State, A Iwaszuk, M Nolan, Catal. Sci. Technol, 2013

Electronic Structure and Reactivity of Metal Oxides:

Since 2003, we have been applying DFT to the study of the electronic structure of reducible metal oxides, primarily cerium dioxide and titanium dioxide. For ceria, we provided the first consistent description of the reduced surfaces (in which an oxygen vacancy is present) whereby reduced Ce3+ ions are formed, which are notoriously difficult to treat with standard DFT approaches. The dependence of the reactivity on surface structure, as measured by the oxygen vacnacy formation energy, has been investigated. We have also presented a number of studies in recent years on the eletronic structure of doped ceria (in which Ce ions are substituted for another metal cation, e.g. Ti, La or Pd) and investigated the effect of this on the reactivity of ceria. 

We have also explored the adsorption of small molecules such as CO and NO2 at oxidised and reduced ceria surfaces, both undoped and doped. Our work on the adsorption of both molecules at different ceria surfaces clarified for the first time a number of important points, including (i) the effect of surface structure on reactivity: CO only physisorbs at the (111 )surface, both chemisorbs, forming a carbonate, at the (110) and (100) surfaces, (ii) once Ce3+ ions are present, NO2 will react strongly, with charge transfer from the reduced surface to the molecule, with dissociates, (iii) doping of the surface, especially (111), can be used to enhance CO oxidation, but without harming NO2 reduction

As part of our work on TiO2 in photocatalysis,  we have also studied substitutional doping of bulk TiO2 and the rutile (110) surface, with an emphasis on comparing DFT and DFT+U descriptions of this process. For trivalent dopants, the DFT+U and hybrid DFT descriptions are consistent in so far as both predict an oxygen polaron forming upon direct replacement of Ti with the dopant. In addition, DFT+U and hybrid DFT show that the compensating oxygen vacacy forms for Al, Ga and In doped into bulk rutile. Although, the differences between the quantitative energies need to be further investigated. For tetravalent dopants, Zr and Ce, it is interesting to see that the band gap change with Ce doping depends on the exact DFT+U set-up: one can select DFT+U parameters to have no change or a small decrease; in contrast HSE06 gives no change in the band gap. Furthermore, while both approaches will predict that Ce doped TiO2 has a smaller oxygen vacancy formation energy, the precise destination of the released electrons depends on the DFT+U set up used. Thus, one needs to be careful with DFT+U descriptions of energy gap changes and electron distributions. 

Publications include:

Density Functional Theory Studies of the Structure and Electronic Structure of Pure and Defective Low Index Surfaces of Ceria, M. Nolan, S. Grigoleit, D. C. Sayle, S. C. Parker and G. W. Watson, Surface Science, 2005, vol. 576, p. 217

The Electronic Structure of Oxygen Vacancy Defects at the Low Index Surfaces of Ceria, M. Nolan, S. C. Parker and G. W. Watson, Surface Science, 2005, vol. 595, p. 223

CeO2 Catalyzed Conversion of CO, NO2 and NO from First Principles Energetics, M. Nolan, S. C. Parker and G. W. Watson, Physical Chemistry Chemical Physics, 2006, vol. 8, p. 216 (Communication)

Oxygen Vacancy Formation and Migration in Ceria, M. Nolan, J. E. Fearon and G. W. Watson, Solid State Ionics, 2006, vol. 177, p. 3069

Vacancy Formation and CO Adsorption on Gold-Doped Ceria Surfaces, M. Nolan, V. Soto Verdugo and H. Metiu, Surface Science,2008, vol. 602, p. 2734

Molecular Adsorption at Doped Ceria Surfaces, M. Nolan, Journal of Physical Chemistry C, 2009, vol. 113, p. 2425

Doping of Ceria Surfaces with Lanthanum: a DFT+U Study, I. Yeriskin and M. Nolan, Journal of Physics: Condensed Matter, 2010, vol. 22, 135004

Formation of Ce3+ at the Cerium Dioxide (110) Surface by Doping, M. Nolan, Chemical Physics Letters, 2010, vol. 492, p. 115

Hybrid Density Functional Theory Description of Oxygen Vacancies at the Ceria (110) and (100) Surfaces, M. Nolan, Chemical Physics Letters, 2010, vol. 499, p. 125

Charge Compensation and Ce3+ Formation in Trivalent Doping of the CeO2 (110) surface: The Key Role of Dopant Ionic Radius, M. Nolan, Journal of Physical Chemistry C, 2011, vol. 115, p. 6671

Enhanced Oxygen Vacancy Formation on Ceria (111) and (110) Surfaces Doped with Divalent Cations, M. Nolan, Journal of Materials Chemistry, 2011, vol. 21, p. 9160

On the Interaction of Mg with the (111) and (110) Surfaces of Ceria, M. Nolan,  Y. Lykhach ,  N. Tsud ,  T. Skála ,  T. Staudt ,  K. C. Prince,  V. Matolín andJ. Libuda

Charge Transfer and Formation of Ce3+ upon Adsorption of Metal Atoms of the (110) Surface of Ceria, M. Nolan, J. Chem. Phys., 2012, vol. 136, p. 134703

 Modifying ceria (111) with a TiO2 nanocluster for enhanced reactivity, M Nolan, The Journal of Chemical Physics 139 (18), 184710

Electronic Structure of Point Defects in Controlled Self Doping of the TiO2 (110) surface: a combined photoemission spectroscopy and density functional theory study, M. Nolan, S. D. Elliott, R. A. Bennett, J. S. Mulley, M. Basham and P. A. Mulheran, Physical Review B2008, vol. 77, 235424

Non-stoichiometric oxide and metal interfaces and reactions, R. A. Bennett, J. S. Mulley, M. Nolan, S. D. Elliott, M. Basham and P. A. Mulheran, Applied Physics A, 2009, vol. 96, p. 543.

Charge Transfer in Cr Adsorption and Reaction at the Rutile TiO2 (110) Surfaces, M. Nolan, J. S. Mulley and R. A. Bennett, Physical Chemistry Chemical Physics, 2009, vol. 11, p. 2156

Surface and Interstitial Ti Diffusion at the Rutile TiO2(110) Surface, P. A. Mulheran, M. Nolan, C. S. Browne, M. Basham, E. Sanville and R. A. Bennett, Physical Chemistry Chemical Physics, 2010, vol. 12, p. 9742

The Electronic Structure and Reactivity of Ce and Zr Doped TiO2: Assessing the Reliability of Density Functional Theory Approaches, A. Iwaszuk and M. Nolan, Journal of Physical Chemistry C, 2011, vol. 115, p. 12995

Charge compensation in trivalent doped bulk rutile TiO2, A. Iwaszuk and M. Nolan, Journal of Physics Condensed Matter, 2011, vol. 23, art. 334207

An exciting paper is "Direct Evidence of Fe^{2+}-Fe^{3+} Charge Ordering in the Ferrimagnetic Hematite-Ilmenite Fe_ {1.35} Ti_ {0.65} O_ {3-δ} Thin Films" by L Bocher, E Popova, M Nolan, A Gloter, E Chikoidze, K March, B Warot-Fonrose et al, which appeared in PRL (Physical review letters 111 (16), 167202). This was a joint effort with Two groups in France using SuperSTEM HAADF to examine charge ordering of Fe2+/Fe3+ in an Ilmenite-like structure. Our DFT simulations were able to demonstrate that the presence of O vacancies was needed to explain the ordered Fe2+/Fe3+ charge distribution.


Semiconducting Nanowires and Photovoltaics

SiNAPS project - modelling of Si nanowires for photovoltaics.

This project finished on 31/10/2013 and we have published  four papers to date, including one with our experimental collaborators on the project:

Revisiting the Dependence of the Optical and Mobility Gaps of Hydrogenated Amorphous Silicon on Hydrogen Concentration, M Legesse, M Nolan, G Fagas, The Journal of Physical Chemistry C, 2013, vol. 117,

 A miniaturised autonomous sensor based on nanowire materials platform: the SiNAPS mote, N Koshro-Pour, M Kayal, G Jia, B Eisenhawer, F Falk, A Nightingale, et al., SPIE Microtechnologies, 2012, 87631Q-87631Q-14

Surface orientation effects in crystalline–amorphous silicon interfaces. M Nolan, M Legesse, G Fagas. Physical Chemistry Chemical Physics 2012, vol. 14 (43), 15173-15179

Component design and testing for a miniaturised autonomous sensor based on a nanowire materials platform, G Fagas, M Nolan, YM Georgiev, R Yu, O Lotty, N Petkov, JD Holmes et al, Microsystem Technologies 2014, vol. 20 (4-5), 971-988




Research Interests

Metal Oxides in Renewable Energy Applications. We recently finished a Science Foundation Ireland Starting Investigator Grant (SIRG) "Engineering Metal Oxide Interfaces for Renewable Energy Applications (EMOIN)", in which we investigate metal oxide heterostructures composed of a nanscale metal oxide cluster adsorbed on TiO2 surfaces (rutile and anatase). A number of heterostructures have been investigated, among which TiO2 clusters adsorbed at rutile (110), FeOx clusters also adsorbed at rutile (110) and CrOx clusters adsorbed at rutile (110) show reduced band gaps compared with pure TiO2, which will induce visible light absorption. The heterostructure also allows for charge separation upon light excitation, thus making these structures potential visible light active photocatalysts. A collaboration with Prof. H. Tada in Japan, who synthesises these systems, shows excellent agreement between the calculations and the experiments.
In a follow-on to this project, we have started an SFI US-Ireland project with University of Ulster and Northwestern University to study CO2 reduction on surface modified TiO2.

Electronic Structure of Ceria.
Since 2003, we have been applying DFT to the study of the electronic structure of reducible metal oxides, primarily cerium dioxide and titanium dioxide. For ceria, we provided the first consistent description of the reduced surfaces (in which an oxygen vacancy is present) whereby reduced Ce3+ ions are formed, which are notoriously difficult to treat with standard DFT approaches. The dependence of the reactivity on surface structure, as measured by the oxygen vacnacy formation energy, has been investigated. We have also presented a number of studies in recent years on the eletronic structure of doped ceria (in which Ce ions are substituted for another metal cation, e.g. Ti, La or Pd) and investigated the effect of this on the reactivity of ceria. 
Reactions at Ceria Surfaces. We have explored the adsorption of small molecules such as CO and NO2 at oxidised and reduced ceria surfaces, both undoped and doped. Our work on the adsorption of both molecules at different ceria sufaces clarified for the first time a number of important points, including (i) the effect of surface structure on reactivity: CO only physisobrs at the (111 )surface, both chemisorbs, forming a carbonate, at the (110) and (100) surfaces, (ii) once Ce3+ ions are present, NO2 will react strongly, with charge transfer from the reduced surface to the molecule, with dissociates, (iii) doping othe surface, especially (111), can be used to enhance CO oxidation, buth without harming NO2 reduction

Research Grants

 ProjectFunding
Body
Start DateEnd DateAward
EI Multi Length Scale Modelling to Engineer Oxide-Oxide Interfaces for materials designEnterprise Irl21-FEB-0818-AUG-08€11,600.00
EI - CS-2015-1175 - The Centre for energy materials design Michael Nolan [X]Enterprise Irl13-NOV-1412-AUG-15€10,350.00
Biomass to kerosene production from CO2 in industrial flue gasesEnterprise Irl26-SEP-1626-JUN-17€10,000.00
EI-CS/2015/1270 - Eliminating Precious Metal from Automotive Catalysts - Michael NolanEnterprise Irl08-JAN-1508-OCT-15€9,050.00
EI - Travel SupportEnterprise Irl13-JAN-0917-FEB-09€650.00
SFI "09/SIRG/I1620 " Starting Investigator Research GrantScience Foundation of Ireland30-SEP-0931-DEC-15€472,244.00
Co-ordination SupportEnterprise Irl01-SEP-1130-NOV-11€3,000.00
Co-ordination SupportEnterprise Irl01-SEP-1130-NOV-11€5,300.00
Catalytic Partial Oxidation of Bio Gas and Reforming of Pyrolysis Oil (Bio Oil) for an Autothermal Synthesis Gas Production and Conversion into Fuels.European Union01-DEC-1330-NOV-17€398,764.00
SusChEM - Using theory-driven design to tailor novel nanocomposite oxides for solar fuel production.Science Foundation of Ireland01-SEP-1431-MAR-18€384,864.00

Publications

Book Chapters

 YearPublication
(2013)'A miniaturised autonomous sensor based on nanowire materials platform: the SiNAPS mote'
Pour, N. K. and Kayal, M. and Jia, G. B. and Eisenhawer, B. and Falk, F. and Nightingale, A. and DeMello, J. C. and Georgiev, Y. M. and Petkov, N. and Holmes, J. D. and Nolan, M. and Fagas, G. (2013) 'A miniaturised autonomous sensor based on nanowire materials platform: the SiNAPS mote' In: Smart Sensors, Actuators, and Mems Vi. [Details]

Peer Reviewed Journals

 YearPublication
(2017)'Spinel-Structured ZnCr2O4 with Excess Zn Is the Active ZnO/Cr2O3 Catalyst for High-Temperature Methanol Synthesis'
Song, Huiqing; Laudenschleger, Daniel; Carey, John J.; Ruland, Holger; Nolan, Michael; Muhler, Martin (2017) 'Spinel-Structured ZnCr2O4 with Excess Zn Is the Active ZnO/Cr2O3 Catalyst for High-Temperature Methanol Synthesis'. ACS Catalysis, 7 :7610-7622   [DOI] [CORA Link] [Details]
(2017)'Surface Modification of Perfect and Hydroxylated TiO2 Rutile (110) and Anatase (101) with Chromium Oxide Nanoclusters'
Fronzi, Marco; Nolan, Michael (2017) 'Surface Modification of Perfect and Hydroxylated TiO2 Rutile (110) and Anatase (101) with Chromium Oxide Nanoclusters'. ACS Omega, 2 (10):6795-6808   [DOI] [CORA Link] [Details]
(2017)'Multifunctional photo/thermal catalysts for the reduction of carbon dioxide'
Schwartzenberg, K. C.; Hamilton, J. W. J.; Lucid, A. K.; Weitz, E.; Notestein, J.; Nolan, Michael; Byrne, J. A.; Gray, K. A. (2017) 'Multifunctional photo/thermal catalysts for the reduction of carbon dioxide'. Catalysis Today, 280 (Part 1):65-73   [DOI] [CORA Link] [Details]
(2017)'Enhancing the oxygen vacancy formation and migration in bulk chromium(iii) oxide by alkali metal doping: a change from isotropic to anisotropic oxygen diffusion'
Carey, John J.; Nolan, Michael (2017) 'Enhancing the oxygen vacancy formation and migration in bulk chromium(iii) oxide by alkali metal doping: a change from isotropic to anisotropic oxygen diffusion'. Journal of Materials Chemistry A, 5 (30):15613-15630 [DOI] [CORA Link] [Details]
(2017)'Influence of trivalent doping on point and Frenkel defect formation in bulk chromium (III) oxide'
Carey, John J.; Nolan, Michael (2017) 'Influence of trivalent doping on point and Frenkel defect formation in bulk chromium (III) oxide'. Solid State Ionics, 307 (Supplement C):51-64   [DOI] [CORA Link] [Details]
(2017)'Non-classical behaviour of higher valence dopants in chromium (III) oxide by a Cr vacancy compensation mechanism'
Carey, John, J.; Nolan, Michael (2017) 'Non-classical behaviour of higher valence dopants in chromium (III) oxide by a Cr vacancy compensation mechanism'. Journal of Physics: Condensed Matter, 29 (41):1-14   [DOI] [CORA Link] [Details]
(2017)'In situ investigation of methane dry reforming on metal/ceria(111) surfaces: metal–support interactions and C-H bond activation at low temperature'
Liu, Zongyuan; Lustemberg, Pablo; Gutiérrez, Ramón A.; Carey, John J.; Palomino, Robert M.; Vorokhta, Mykhailo; Grinter, David C.; Ramírez, Pedro J.; Matolín, Vladimír; Nolan, Michael; Ganduglia-Pirovano, M. Verónica; Senanayake, Sanjaya D.; Rodriguez, José A. (2017) 'In situ investigation of methane dry reforming on metal/ceria(111) surfaces: metal–support interactions and C-H bond activation at low temperature'. Angewandte Chemie,   [DOI] [CORA Link] [Details]
(2017)'Ab initio study of the atomic level structure of the rutile TiO2 (110) – titanium nitride (TiN) interface'
Gutierrez Moreno, Jose Julio; Nolan, Michael (2017) 'Ab initio study of the atomic level structure of the rutile TiO2 (110) – titanium nitride (TiN) interface'. Acs Applied Materials & Interfaces,   [DOI] [CORA Link] [Details]
(2016)'Low valence cation doping of bulk Cr2O3: Charge Compensation and Oxygen vacancy formation'
Carey, John J.;Legesse, Merid;Nolan, Michael (2016) 'Low valence cation doping of bulk Cr2O3: Charge Compensation and Oxygen vacancy formation'. Journal of Physical Chemistry C, 120 (34):19160-19174 [DOI] [CORA Link] [Details]
(2016)'Modifying the band gap and optical properties of Germanium nanowires by surface termination'
Legesse, Merid; Fagas, Giorgos; Nolan, Michael (2016) 'Modifying the band gap and optical properties of Germanium nanowires by surface termination'. Applied Surface Science, [DOI] [CORA Link] [Details]
(2016)'Dissociative adsorption of methane on the Cu and Zn doped (111) surface of CeO2'
Carey, JJ,Nolan, M (2016) 'Dissociative adsorption of methane on the Cu and Zn doped (111) surface of CeO2'. Applied Catalysis B-Environmental, 197 :324-336 [DOI] [Details]
(2016)'First-principles molecular dynamics simulations of proton diffusion in cubic BaZrO3 perovskite under strain conditions'
Fronzi, Marco; Tateyama, Yoshitaka; Marzari, Nicola; Nolan, Michael; Traversa, Enrico (2016) 'First-principles molecular dynamics simulations of proton diffusion in cubic BaZrO3 perovskite under strain conditions'. Materials For Renewable And Sustainable Energy, 5 (4) [DOI] [CORA Link] [Details]
(2016)'Cation doping size effect for methane activation on alkaline earth metal doping of the CeO2 (111) surface'
Carey, JJ,Nolan, M (2016) 'Cation doping size effect for methane activation on alkaline earth metal doping of the CeO2 (111) surface'. Catalysis Science & Technology, 6 :3544-3558 [DOI] [Details]
(2015)'Role of the Head and/or Tail Groups of Adsorbed - X-head group - Alkyl- X-tail group X=O(H), S(H), NH(2) Chains in Controlling the Work Function of the Functionalized H:Si(111) Surface'
Arefi, H. H. and Nolan, M. and Fagas, G. (2015) 'Role of the Head and/or Tail Groups of Adsorbed - X-head group - Alkyl- X-tail group X=O(H), S(H), NH(2) Chains in Controlling the Work Function of the Functionalized H:Si(111) Surface'. Journal of Physical Chemistry C, 119 (21):11588-11597   [DOI] [Details]
(2014)'Density Functional Theory with van der Waals Corrections Study of the Adsorption of Alkyl, Alkylthiol, Alkoxyl, and Amino-Alkyl Chains on the H:Si(111) Surface'
Arefi, H. H. and Nolan, M. and Fagas, G. (2014) 'Density Functional Theory with van der Waals Corrections Study of the Adsorption of Alkyl, Alkylthiol, Alkoxyl, and Amino-Alkyl Chains on the H:Si(111) Surface'. Langmuir, 30 (44):13255-13265   [DOI] [Details]
(2016)'Binary functionalization of H:Si(111) surfaces by alkyl monolayers with different linker atoms enhances monolayer stability and packing'
Arefi, Hadi H.; Nolan, Michael; Fagas, Gíorgos (2016) 'Binary functionalization of H:Si(111) surfaces by alkyl monolayers with different linker atoms enhances monolayer stability and packing'. Physical Chemistry Chemical Physics, 18 (18):12952-12963 [DOI] [CORA Link] [Details]
(2016)'Local Interfacial Structure Influences Charge Localization in Titania Composites: Beyond the Band Alignment Paradigm'
Nolan, Michael; Deskins, N. Aaron; Schwartzenberg, Kevin C.; Gray, Kimberly A. (2016) 'Local Interfacial Structure Influences Charge Localization in Titania Composites: Beyond the Band Alignment Paradigm'. Journal of Physical Chemistry C, 120 :1808-1815 [DOI] [CORA Link] [Details]
(2016)'Metal oxide nanocluster-modified TiO2 as solar activated photocatalyst materials'
Fronzi, Marco; Iwaszuk, Anna; Lucid, Aoife; Nolan, Michael (2016) 'Metal oxide nanocluster-modified TiO2 as solar activated photocatalyst materials'. Journal of Physics-Condensed Matter, 28 [DOI] [CORA Link] [Details]
(2016)'Design of Novel Visible Light Active Photocatalyst Materials: Surface Modified TiO2'
Nolan, Michael; Iwaszuk, Anna; Lucid, Aoife K.; Carey, John J.; Fronzi, Marco (2016) 'Design of Novel Visible Light Active Photocatalyst Materials: Surface Modified TiO2'. Advanced Materials, Chemical Vapor Deposition, 28 :5425-5446 [DOI] [CORA Link] [Details]
(2016)'Reactivity of metal oxide nanocluster modified rutile and anatase TiO2: Oxygen vacancy formation and CO2 interaction'
Fronzi, Marco; Daly, William; Nolan, Michael (2016) 'Reactivity of metal oxide nanocluster modified rutile and anatase TiO2: Oxygen vacancy formation and CO2 interaction'. Applied Catalysis A-General, 521 :240-249 [DOI] [CORA Link] [Details]
(2015)'Role of the Head and/or Tail Groups of Adsorbed -[X-head group]- Alkyl-[X-tail group] [X = O(H), S(H), NH(2)] Chains in Controlling the Work Function of the Functionalized H:Si(111) Surface'
Arefi, HH,Nolan, M,Fagas, G (2015) 'Role of the Head and/or Tail Groups of Adsorbed -[X-head group]- Alkyl-[X-tail group] [X = O(H), S(H), NH(2)] Chains in Controlling the Work Function of the Functionalized H:Si(111) Surface'. Journal of Physical Chemistry C, 119 :11588-11597 [DOI] [Details]
(2015)'The nature of interfaces and charge trapping sites in photocatalytic mixed-phase TiO2 from first principles modeling'
Garcia, Juan C.;Nolan, Michael; Deskins, N. Aaron (2015) 'The nature of interfaces and charge trapping sites in photocatalytic mixed-phase TiO2 from first principles modeling'. Journal of Chemical Physics, 142   [DOI] [CORA Link] [Details]
(2015)'Formation Mechanism of Metal-Molecule-Metal Junctions: Molecule-Assisted Migration on Metal Defects'
Thompson, D,Liao, JH,Nolan, M,Quinn, AJ,Nijhuis, CA,O'Dwyer, C,Nirmalraj, PN,Schonenberger, C,Calame, M (2015) 'Formation Mechanism of Metal-Molecule-Metal Junctions: Molecule-Assisted Migration on Metal Defects'. Journal of Physical Chemistry C, 119 :19438-19451 [DOI] [Details]
(2015)'First principles simulations of elastic properties of radiopaque NiTiPt'
Chovan, D,Nolan, M,Tofail, SAM (2015) 'First principles simulations of elastic properties of radiopaque NiTiPt'. Journal of Alloys and Compounds, 630 :54-59 [DOI] [Details]
(2014)'Density Functional Theory with van der Waals Corrections Study of the Adsorption of Alkyl, Alkylthiol, Alkoxyl, and Amino-Alkyl Chains on the H:Si(111) Surface'
Arefi, HH;Nolan, M;Fagas, G (2014) 'Density Functional Theory with van der Waals Corrections Study of the Adsorption of Alkyl, Alkylthiol, Alkoxyl, and Amino-Alkyl Chains on the H:Si(111) Surface'. Langmuir Journal, 30 :13255-13265 [DOI] [Details]
(2014)'Reduction mechanisms of the CuO(111) surface through surface oxygen vacancy formation and hydrogen adsorption'
Maimaiti, Y;Nolan, M;Elliott, SD (2014) 'Reduction mechanisms of the CuO(111) surface through surface oxygen vacancy formation and hydrogen adsorption'. Physical Chemistry Chemical Physics, 16 :3036-3046 [DOI] [Details]
(2014)'Key scientific challenges in current rechargeable non-aqueous Li-O-2 batteries: experiment and theory'
Bhatt, MD;Geaney, H;Nolan, M;O'Dwyer, C (2014) 'Key scientific challenges in current rechargeable non-aqueous Li-O-2 batteries: experiment and theory'. Physical Chemistry Chemical Physics, 16 :12093-12130 [DOI] [Details]
(2014)'First principles investigation of anion-controlled red shift in light absorption in ZnX (X = O, S, Se) nanocluster modified rutile TiO2'
Iwaszuk, A,Lucid, AK,Razeeb, KM,Nolan, M (2014) 'First principles investigation of anion-controlled red shift in light absorption in ZnX (X = O, S, Se) nanocluster modified rutile TiO2'. Journal of Materials Chemistry A, 2 :18796-18805 [DOI] [Details]
(2014)'A first principles investigation of Bi2O3-modified TiO2 for visible light activated photocatalysis: the role of TiO2 crystal form and the Bi3+ stereochemical lone pair'
Lucid, A; Iwaszuk, A; Nolan, M (2014) 'A first principles investigation of Bi2O3-modified TiO2 for visible light activated photocatalysis: the role of TiO2 crystal form and the Bi3+ stereochemical lone pair'. Materials Science In Semiconductor Processing, [DOI] [CORA Link] [Details]
(2013)'Revisiting the Dependence of the Optical and Mobility Gaps of Hydrogenated Amorphous Silicon on Hydrogen Concentration'
Legesse, M;Nolan, M;Fagas, G (2013) 'Revisiting the Dependence of the Optical and Mobility Gaps of Hydrogenated Amorphous Silicon on Hydrogen Concentration'. Journal of Physical Chemistry C, 117 :23956-23963 [DOI] [Details]
(2013)'Lead oxide-modified TiO2 photocatalyst: tuning light absorption and charge carrier separation by lead oxidation state'
Iwaszuk, A;Nolan, M (2013) 'Lead oxide-modified TiO2 photocatalyst: tuning light absorption and charge carrier separation by lead oxidation state'. Catalysis Science & Technology, 3 :2000-2008 [DOI] [Details]
(2012)'Photocatalytic Activities of Tin(IV) Oxide Surface-Modified Titanium(IV) Dioxide Show a Strong Sensitivity to the TiO2 Crystal Form'
Jin, QL;Fujishima, M;Nolan, M;Iwaszuk, A;Tada, H (2012) 'Photocatalytic Activities of Tin(IV) Oxide Surface-Modified Titanium(IV) Dioxide Show a Strong Sensitivity to the TiO2 Crystal Form'. Journal of Physical Chemistry C, 116 :12621-12626 [DOI] [Details]
(2012)'Surface orientation effects in crystalline-amorphous silicon interfaces'
Nolan, M;Legesse, M;Fagas, G (2012) 'Surface orientation effects in crystalline-amorphous silicon interfaces'. Physical Chemistry Chemical Physics, 14 :15173-15179 [DOI] [Details]
(2012)'On the interaction of Mg with the (111) and (110) surfaces of ceria'
Nolan, M;Lykhach, Y;Tsud, N;Skala, T;Staudt, T;Prince, KC;Matolin, V;Libuda, J (2012) 'On the interaction of Mg with the (111) and (110) surfaces of ceria'. Physical Chemistry Chemical Physics, 14 :1293-1301 [DOI] [Details]
(2012)'Unravelling the specific site preference in doping of calcium hydroxyapatite with strontium from ab initio investigations and Rietveld analyses'
Zeglinski, Jacek; Nolan, Michael; Bredol, Michael; Schatte, Andrea; Tofail, Syed A. M. (2012) 'Unravelling the specific site preference in doping of calcium hydroxyapatite with strontium from ab initio investigations and Rietveld analyses'. Physical Chemistry Chemical Physics, 14 :3435-3443 [DOI] [CORA Link] [Details]
(2012)'Charge transfer and formation of reduced Ce3+ upon adsorption of metal atoms at the ceria (110) surface'
Nolan, M (2012) 'Charge transfer and formation of reduced Ce3+ upon adsorption of metal atoms at the ceria (110) surface'. Chemical Physics, 136 [DOI] [Details]
(2011)'Charge compensation in trivalent cation doped bulk rutile TiO2'
Iwaszuk, Anna; Nolan, Michael (2011) 'Charge compensation in trivalent cation doped bulk rutile TiO2'. Journal of Physics-Condensed Matter, 23 [DOI] [CORA Link] [Details]
(2011)'Electronic coupling in iron oxide-modified TiO2 leads to a reduced band gap and charge separation for visible light active photocatalysis'
Nolan, Michael (2011) 'Electronic coupling in iron oxide-modified TiO2 leads to a reduced band gap and charge separation for visible light active photocatalysis'. Physical Chemistry Chemical Physics, 13 :18194-18199 [DOI] [CORA Link] [Details]
(2011)'Enhanced oxygen vacancy formation in ceria (111) and (110) surfaces doped with divalent cations'
Nolan, Michael (2011) 'Enhanced oxygen vacancy formation in ceria (111) and (110) surfaces doped with divalent cations'. Journal of Materials Chemistry, 21 :9160-9168 [DOI] [CORA Link] [Details]
(2011)'Charge Compensation and Ce3+ Formation in Trivalent Doping of the CeO2(110) Surface: The Key Role of Dopant Ionic Radius'
Nolan, M (2011) 'Charge Compensation and Ce3+ Formation in Trivalent Doping of the CeO2(110) Surface: The Key Role of Dopant Ionic Radius'. Journal of Physical Chemistry C, 115 :6671-6681 [DOI] [Details]
(2011)'Hybrid density functional theory description of N- and C-doping of NiO'
Nolan, M;Long, R;English, NJ;Mooney, DA (2011) 'Hybrid density functional theory description of N- and C-doping of NiO'. Chemical Physics, 134 [DOI] [Details]
(2010)'Hybrid density functional theory description of oxygen vacancies in the CeO2 (110) and (100) surfaces'
Nolan, M (2010) 'Hybrid density functional theory description of oxygen vacancies in the CeO2 (110) and (100) surfaces'. Chemical Physics Letters, 499 :126-130 [DOI] [Details]
(2010)'Surface and interstitial Ti diffusion at the rutile TiO2(110) surface'
Mulheran, PA;Nolan, M;Browne, CS;Basham, M;Sanvillee, E;Bennett, RA (2010) 'Surface and interstitial Ti diffusion at the rutile TiO2(110) surface'. Physical Chemistry Chemical Physics, 12 :9763-9771 [DOI] [Details]
(2010)'Doping of ceria surfaces with lanthanum: a DFT plus U study'
Yeriskin, Irene; Nolan, Michael (2010) 'Doping of ceria surfaces with lanthanum: a DFT plus U study'. Journal of Physics-Condensed Matter, 22   [DOI] [CORA Link] [Details]
(2009)'Charge transfer in Cr adsorption and reaction at the rutile TiO2(110) surface'
Nolan, M;Mulley, JS;Bennett, RA (2009) 'Charge transfer in Cr adsorption and reaction at the rutile TiO2(110) surface'. Physical Chemistry Chemical Physics, 11 :2156-2160 [DOI] [Details]
(2009)'Molecular Adsorption on the Doped (110) Ceria Surface'
Nolan, M (2009) 'Molecular Adsorption on the Doped (110) Ceria Surface'. Journal of Physical Chemistry C, 113 :2425-2432 [DOI] [Details]
(2005)'Symmetry, delocalization, and molecular conductance'
Delaney, P;Nolan, M;Greer, JC (2005) 'Symmetry, delocalization, and molecular conductance'. Chemical Physics, 122 [DOI] [Details]
(2002)'Interactions between thiol molecular linkers and the Au-13 nanoparticle'
Larsson, JA;Nolan, M;Greer, JC (2002) 'Interactions between thiol molecular linkers and the Au-13 nanoparticle'. Journal of Physical Chemistry B, 106 :5931-5937 [DOI] [Details]
(2001)'A basis set study for the calculation of electronic excitations using Monte Carlo configuration interaction'
Larsson, JA;Tong, L;Cheng, T;Nolan, M;Greer, JC (2001) 'A basis set study for the calculation of electronic excitations using Monte Carlo configuration interaction'. Chemical Physics, 114 :15-22 [Details]
(2000)'A Monte Carlo configuration generation computer program for the calculation of electronic states of atoms, molecules, and quantum dots'
Tong, LY;Nolan, M;Cheng, TW;Greer, JC (2000) 'A Monte Carlo configuration generation computer program for the calculation of electronic states of atoms, molecules, and quantum dots'. Computer Physics Communications, 131 :142-163 [Details]
(2014)'Localization of Photoexcited Electrons and Holes on Low Coordinated Ti and O Sites in Free and Supported TiO2 Nanoclusters'
Nolan, M; Iwaszuk, A; Gray, K (2014) 'Localization of Photoexcited Electrons and Holes on Low Coordinated Ti and O Sites in Free and Supported TiO2 Nanoclusters'. Journal of Physical Chemistry C, 118 (48):27890-27900 [Details]
(2014)'A first principles analysis of the effect of hydrogen concentration in hydrogenated amorphous silicon on the formation of strained Si-Si bonds and the optical and mobility gaps'
Legesse, M.,Nolan, M.,Fagas, G. (2014) 'A first principles analysis of the effect of hydrogen concentration in hydrogenated amorphous silicon on the formation of strained Si-Si bonds and the optical and mobility gaps'. Journal of Applied Physics, 115 (2020)   [CORA Link] [Details]
(2014)'Key scientific challenges in current rechargeable non-aqueous Li–O2 batteries: experiment and theory'
Bhatt, M. D., Geaney, H., Nolan, M. & O'Dwyer, C. (2014) 'Key scientific challenges in current rechargeable non-aqueous Li–O2 batteries: experiment and theory'. Physical Chemistry Chemical Physics, 16 (24):12093-12130   [CORA Link] [Details]
(2014)'Component design and testing for a miniaturised autonomous sensor based on a nanowire materials platform'
Fagas, G,Nolan, M,Georgiev, YM,Yu, R,Lotty, O,Petkov, N,Holmes, JD,Jia, GB,Eisenhawer, B,Gawlik, A,Falk, F,Khosropour, N,Buitrago, E,Badia, MFB,Krummenacher, F,Ionescu, AM,Kayal, M,Nightingale, AM,de Mello, JC,Puik, E,van der Bent, F,Lafeber, R,Ramaneti, R,Tong, HD,van Rijn, C (2014) 'Component design and testing for a miniaturised autonomous sensor based on a nanowire materials platform'. Microsystem Technologies-Micro-and Nanosystems-Information Storage and Processing Systems, 20 :971-988 [DOI] [Details]
(2014)'Antimicrobial properties of vertically aligned nano-tubular copper'
Razeeb, KM,Podporska-Carroll, J,Jamal, M,Hasan, M,Nolan, M,McCormack, DE,Quilty, B,Newcomb, SB,Pillai, SC (2014) 'Antimicrobial properties of vertically aligned nano-tubular copper'. Materials Letters, 128 :60-63 [DOI] [Details]
(2014)'Molecular-Scale Transition Metal Oxide Nanocluster Surface-Modified Titanium Dioxide as Solar-Activated Environmental Catalysts'
Tada, H,Jin, QL,Iwaszuk, A,Nolan, M (2014) 'Molecular-Scale Transition Metal Oxide Nanocluster Surface-Modified Titanium Dioxide as Solar-Activated Environmental Catalysts'. Journal of Physical Chemistry C, 118 :12077-12086 [DOI] [Details]
(2014)'Reassigning the most stable surface of hydroxyapatite to the water resistant hydroxyl terminated (010) surface'
Zeglinski, J,Nolan, M,Thompson, D,Tofail, SAM (2014) 'Reassigning the most stable surface of hydroxyapatite to the water resistant hydroxyl terminated (010) surface'. Surface Science, 623 :55-63 [DOI] [Details]
(2014)'Component design and testing for a miniaturised autonomous sensor based on a nanowire materials platform'
Fagas, G.,Nolan, M.,Georgiev, Y. M.,Yu, R.,Lotty, O.,Petkov, N.,Holmes, J. D.,Jia, G. B.,Eisenhawer, B.,Gawlik, A.,Falk, F.,Khosropour, N.,Buitrago, E.,Badia, M. F. B.,Krummenacher, F.,Ionescu, A. M.,Kayal, M.,Nightingale, A. M.,de Mello, J. C.,Puik, E.,van der Bent, F.,Lafeber, R.,Ramaneti, R.,Tong, H. D.,van Rijn, C. (2014) 'Component design and testing for a miniaturised autonomous sensor based on a nanowire materials platform'. Microsystem Technologies-Micro-and Nanosystems-Information Storage and Processing Systems, 20 (4-54-5):971-988   [Details]
(2013)'First-principles insights into the properties of hydrogenated amorphous silicon and interfaces with crystalline silicon'
Legesse, M.,Nolan, M.,Fagas, G. (2013) 'First-principles insights into the properties of hydrogenated amorphous silicon and interfaces with crystalline silicon'. Abstracts of Papers of the American Chemical Society, 245   [Details]
(2013)'Origin of the Visible-Light Response of Nickel(II) Oxide Cluster Surface Modified Titanium(IV) Dioxide'
Iwaszuk, A,Nolan, M,Jin, QL,Fujishima, M,Tada, H (2013) 'Origin of the Visible-Light Response of Nickel(II) Oxide Cluster Surface Modified Titanium(IV) Dioxide'. Journal of Physical Chemistry C, 117 :2709-2718 [DOI] [CORA Link] [Details]
(2013)'TiO2 nanocluster modified-rutile TiO2 photocatalyst: a first principles investigation'
Iwaszuk, A,Mulheran, PA,Nolan, M (2013) 'TiO2 nanocluster modified-rutile TiO2 photocatalyst: a first principles investigation'. Journal of Materials Chemistry A, 1 :2515-2525 [DOI] [CORA Link] [Details]
(2013)'Revisiting the Dependence of the Optical and Mobility Gaps of Hydrogenated Amorphous Silicon on Hydrogen Concentration'
Legesse, M.,Nolan, M.,Fagas, G. (2013) 'Revisiting the Dependence of the Optical and Mobility Gaps of Hydrogenated Amorphous Silicon on Hydrogen Concentration'. Journal of Physical Chemistry C, 117 (4545):23956-23963   [Details]
(2013)'A miniaturised autonomous sensor based on nanowire materials platform: the SiNAPS mote'
Pour, N. K.,Kayal, M.,Jia, G. B.,Eisenhawer, B.,Falk, F.,Nightingale, A.,DeMello, J. C.,Georgiev, Y. M.,Petkov, N.,Holmes, J. D.,Nolan, M.,Fagas, G. (2013) 'A miniaturised autonomous sensor based on nanowire materials platform: the SiNAPS mote'. Smart Sensors, Actuators, and Mems Vi, 8763   [Details]
(2013)'SnO-nanocluster modified anatase TiO2 photocatalyst: exploiting the Sn(II) lone pair for a new photocatalyst material with visible light absorption and charge carrier separation'
Iwaszuk, A,Nolan, M (2013) 'SnO-nanocluster modified anatase TiO2 photocatalyst: exploiting the Sn(II) lone pair for a new photocatalyst material with visible light absorption and charge carrier separation'. Journal of Materials Chemistry A, 1 :6670-6677 [DOI] [CORA Link] [Details]
(2013)'Loading Effect in Copper(II) Oxide Cluster-Surface-Modified Titanium(IV) Oxide on Visible- and UV-Light Activities'
Jin, QL,Fujishima, M,Iwaszuk, A,Nolan, M,Tada, H (2013) 'Loading Effect in Copper(II) Oxide Cluster-Surface-Modified Titanium(IV) Oxide on Visible- and UV-Light Activities'. Journal of Physical Chemistry C, 117 :23848-23857 [DOI] [CORA Link] [Details]
(2013)'Modifying ceria (111) with a TiO2 nanocluster for enhanced reactivity'
Nolan, Michael (2013) 'Modifying ceria (111) with a TiO2 nanocluster for enhanced reactivity'. Journal of Chemical Physics, 139   [DOI] [CORA Link] [Details]
(2013)'Direct Evidence of Fe2+-Fe3+ Charge Ordering in the Ferrimagnetic Hematite-Ilmenite Fe1.35Ti0.65O3-delta Thin Films'
Bocher, L,Popova, E,Nolan, M,Gloter, A,Chikoidze, E,March, K,Warot-Fonrose, B,Berini, B,Stephan, O,Keller, N,Dumont, Y (2013) 'Direct Evidence of Fe2+-Fe3+ Charge Ordering in the Ferrimagnetic Hematite-Ilmenite Fe1.35Ti0.65O3-delta Thin Films'. Physical Review Letters, 111 [DOI] [CORA Link] [Details]
(2012)'First-Principles Prediction of New Photocatalyst Materials with Visible-Light Absorption and Improved Charge Separation: Surface Modification of Rutile TiO2 with Nanoclusters of MgO and Ga2O3'
Nolan, M (2012) 'First-Principles Prediction of New Photocatalyst Materials with Visible-Light Absorption and Improved Charge Separation: Surface Modification of Rutile TiO2 with Nanoclusters of MgO and Ga2O3'. Acs Applied Materials & Interfaces, 4 :5863-5871 [DOI] [Details]
(2012)'Molecular Metal Oxide Cluster-Surface Modified Titanium(IV) Dioxide Photocatalysts'
Nolan, Michael; Iwaszuk, Anna; Tada, Hiroaki (2012) 'Molecular Metal Oxide Cluster-Surface Modified Titanium(IV) Dioxide Photocatalysts'. Australian Journal Of Chemistry, 65 :624-632 [DOI] [CORA Link] [Details]
(2012)'Tin oxide-surface modified anatase titanium(IV) dioxide with enhanced UV-light photocatalytic activity'
Fujishima, M,Jin, QL,Yamamoto, H,Tada, H,Nolan, M (2012) 'Tin oxide-surface modified anatase titanium(IV) dioxide with enhanced UV-light photocatalytic activity'. Physical chemistry chemical physics : PCCP, 14 :705-711 [DOI] [CORA Link] [Details]
(2012)'Surface orientation effects in crystalline-amorphous silicon interfaces'
Nolan, M.,Legesse, M.,Fagas, G. (2012) 'Surface orientation effects in crystalline-amorphous silicon interfaces'. Physical Chemistry Chemical Physics, 14 (4343):15173-15179   [Details]
(2012)'Surface orientation effects in crystalline-amorphous silicon interfaces'
Fagas G, Nolan M, Legesse M (2012) 'Surface orientation effects in crystalline-amorphous silicon interfaces'. Physical chemistry chemical physics : PCCP, 14 (43):15173-15179 [DOI] [Details]
(2011)'Reactivity of sub 1 nm supported clusters: (TiO2)(n) clusters supported on rutile TiO2 (110)'
Iwaszuk, A,Nolan, M; (2011) 'Reactivity of sub 1 nm supported clusters: (TiO2)(n) clusters supported on rutile TiO2 (110)'. Physical chemistry chemical physics : PCCP, 13 :4963-4973 [DOI] [CORA Link] [Details]
(2011)'Electronic Structure and Reactivity of Ce- and Zr-Doped TiO2: Assessing the Reliability of Density Functional Theory Approaches'
Iwaszuk, A,Nolan, M; (2011) 'Electronic Structure and Reactivity of Ce- and Zr-Doped TiO2: Assessing the Reliability of Density Functional Theory Approaches'. Journal of Physical Chemistry C, 115 :12995-13007 [DOI] [Details]
(2010)'Competing Mechanisms in Atomic Layer Deposition of Er2O3 versus La2O3 from Cyclopentadienyl Precursors'
Nolan, M,Elliott, SD; (2010) 'Competing Mechanisms in Atomic Layer Deposition of Er2O3 versus La2O3 from Cyclopentadienyl Precursors'. Chemistry of Materials, 22 :117-129 [DOI] [Details]
(2010)'Density functional theory simulation of titanium migration and reaction with oxygen in the early stages of oxidation of equiatomic NiTi alloy'
Nolan, M,Tofail, SAM; (2010) 'Density functional theory simulation of titanium migration and reaction with oxygen in the early stages of oxidation of equiatomic NiTi alloy'. Biomaterials, 31 :3439-3448 [DOI] [Details]
(2010)'The atomic level structure of the TiO2-NiTi interface'
Nolan, M,Tofail, SAM; (2010) 'The atomic level structure of the TiO2-NiTi interface'. Physica, 12 :9742-9750 [DOI] [Details]
(2010)'Formation of Ce3+ at the cerium dioxide (110) surface by doping'
Nolan, Michael (2010) 'Formation of Ce3+ at the cerium dioxide (110) surface by doping'. Chemical Physics Letters, 492 :115-118   [DOI] [CORA Link] [Details]
(2009)'Healing of oxygen vacancies on reduced surfaces of gold-doped ceria'
Nolan, Michael (2009) 'Healing of oxygen vacancies on reduced surfaces of gold-doped ceria'. Journal of Chemical Physics, 130 [DOI] [CORA Link] [Details]
(2009)'Effect of La doping on CO adsorption at ceria surfaces'
Yeriskin, I,Nolan, M; (2009) 'Effect of La doping on CO adsorption at ceria surfaces'. Journal of Chemical Physics, 131 [DOI] [Details]
(2009)'Non-stoichiometric oxide and metal interfaces and reactions'
Bennett, R. A.; Mulley, J. S.; Basham, M.; Nolan, Michael; Elliott, Simon D; Mulheran, Paul A. (2009) 'Non-stoichiometric oxide and metal interfaces and reactions'. Applied Physics A: Materials Science & Processing, 96 :543-548 [DOI] [CORA Link] [Details]
(2008)'Electronic structure of point defects in controlled self-doping of the TiO2 (110) surface: Combined photoemission spectroscopy and density functional theory study'
Nolan, M,Elliott, SD,Mulley, JS,Bennett, RA,Basham, M,Mulheran, P (2008) 'Electronic structure of point defects in controlled self-doping of the TiO2 (110) surface: Combined photoemission spectroscopy and density functional theory study'. Physical Review B, 77 [DOI] [Details]
(2008)'Vacancy formation and CO adsorption on gold-doped ceria surfaces'
Nolan, M,Verdugo, VS,Metiu, H (2008) 'Vacancy formation and CO adsorption on gold-doped ceria surfaces'. Surface Science, 602 :2734-2742 [DOI] [Details]
(2008)'Effect of chlorine doping on electrical and optical properties of ZnO thin films'
Chikoidze, E.,Nolan, M.,Modreanu, M.,Sallet, V.,Galtier, P. (2008) 'Effect of chlorine doping on electrical and optical properties of ZnO thin films'. Thin Solid Films, 516 (2222):8146-8149   [Details]
(2008)'Effect of chlorine doping on electrical and optical properties of ZnO thin films'
Chikoidze, E,Nolan, M,Modreanu, M,Sallet, V,Galtier, P; (2008) 'Effect of chlorine doping on electrical and optical properties of ZnO thin films'. Thin Solid Films, 516 :8146-8149 [DOI] [Details]
(2008)'Tuning the transparency of Cu2O with substitutional cation doping'
Nolan, M,Elliott, SD (2008) 'Tuning the transparency of Cu2O with substitutional cation doping'. Chemistry of Materials, 20 :5522-5531 [DOI] [Details]
(2008)'Defects in CU2O, CuAlO2 and SrCU2O2 transparent conducting oxides'
Nolan, M (2008) 'Defects in CU2O, CuAlO2 and SrCU2O2 transparent conducting oxides'. Thin Solid Films, 516 :8130-8135 [DOI] [Details]
(2008)'Tuning The Electronic Structure of The Transparent Conducting Oxide Cu2o'
Nolan, M, Elliott, SD; (2008) 'Tuning The Electronic Structure of The Transparent Conducting Oxide Cu2o'. Thin Solid Films, 516 (7):1468-1472 [DOI] [Details]
(2007)'Silicon nanowire band gap modification'
Nolan M, O'Callaghan S, Fagas G, Greer JC, Frauenheim T (2007) 'Silicon nanowire band gap modification'. Nano letters, 7 (1):34-38 [DOI] [Details]
(2007)'Optical and microstructural properties of p-type SrCu(2)O(2): First principles modeling and experimental studies'
Modreanu, M. and Nolan, M. and Elliott, S. D. and Durand, O. and Servet, B. and Garry, G. and Gehan, H. and Huyberechts, G. and Papadopoulou, E. L. and Androulidaki, M. and Aperathitis, E. (2007) 'Optical and microstructural properties of p-type SrCu(2)O(2): First principles modeling and experimental studies'. Thin Solid Films, 515 (24):8624-8631   [DOI] [Details]
(2007)'Optical and Microstructural Properties of P-Type Srcu2o2: First Principles Modeling and Experimental Studies'
Modreanu, M, Nolan, M, Elliott, SD, Durand, O, Servet, B, Garry, G, Gehan, H, Huyberechts, G, Papadopoulou, EL, Androulidaki, M, Aperathitis, E; (2007) 'Optical and Microstructural Properties of P-Type Srcu2o2: First Principles Modeling and Experimental Studies'. Thin Solid Films, 515 (24):8624-8631 [DOI] [Details]
(2007)'Silicon nanowire band gap modification'
Nolan, M,O'Callaghan, S,Fagas, G,Greer, JC,Frauenheim, T; (2007) 'Silicon nanowire band gap modification'. Nanoletters, 7 :34-38 [DOI] [Details]
(2007)'Silicon nanowire band gap modification'
Nolan, M.,O'Callaghan, S.,Fagas, G.,Greer, J. C.,Frauenheim, T. (2007) 'Silicon nanowire band gap modification'. Nano Letters, 7 (11):34-38   [Details]
(2006)'Hole Localization In Al Doped Silica: A Dft+U Description'
Nolan, M, Watson, GW; (2006) 'Hole Localization In Al Doped Silica: A Dft+U Description'. Journal of Chemical Physics, 125 (14) [DOI] [Details]
(2006)'The p-type conduction mechanism in Cu2O: a first principles study'
Nolan, M,Elliott, SD; (2006) 'The p-type conduction mechanism in Cu2O: a first principles study'. Physical Chemistry Chemical Physics, 8 :5350-5358 [DOI] [Details]
(2006)'Hole localization in al doped silica: A DFT+U description'
Nolan, M,Watson, GW; (2006) 'Hole localization in al doped silica: A DFT+U description'. Journal of Chemical Physics, 125 [DOI] [Details]
(2006)'The P-Type Conduction Mechanism In Cu2o: A First Principles Study'
Nolan, M, Elliott, SD; (2006) 'The P-Type Conduction Mechanism In Cu2o: A First Principles Study'. Physical Chemistry Chemical Physics, 8 (45):5350-5358 [DOI] [Details]
(2006)'Oxygen vacancy formation and migration in ceria'
Nolan, M,Fearon, JE,Watson, GW (2006) 'Oxygen vacancy formation and migration in ceria'. Solid State Ionics, 177 :3069-3074 [DOI] [Details]
(2005)'Symmetry, delocalization, and molecular conductance'
Delaney P, Nolan M, Greer JC (2005) 'Symmetry, delocalization, and molecular conductance'. The Journal of chemical physics, 122 (4) [DOI] [Details]
(2002)'Photo-dissociation of hydrogen passivated dopants in gallium arsenide'
Tong, L,Larsson, JA,Nolan, M,Murtagh, M,Greer, JC,Barbe, M,Bailly, F,Chevallier, J,Silvestre, FS,Loridant-Bernard, D,Constant, E,Constant, FM (2002) 'Photo-dissociation of hydrogen passivated dopants in gallium arsenide'. Nuclear Instruments & Methods In Physics Research Section B-Beam Interactions With Materials And Atoms, 186 :234-239 [Details]
(2001)'Impact of electron-electron cusp on configuration interaction energies'
Prendergast, D,Nolan, M,Filippi, C,Fahy, S,Greer, JC (2001) 'Impact of electron-electron cusp on configuration interaction energies'. The Journal of chemical physics, 115 :1626-1634 [Details]
(1999)'Molecular dynamics studies of the phase transitions of homopolymers of p-hydroxybenzoic acid'
Nolan, M,Greer, JC; (1999) 'Molecular dynamics studies of the phase transitions of homopolymers of p-hydroxybenzoic acid'. Journal of Physical Chemistry B, 103 :7111-7121 [Details]

Conference Publications

 YearPublication
(2013)SPIE Proceedings
Pour, N. K.; Kayal, N.; Jia, G.; Eisenhawer, B.; Falk, F.; Nightingale, A.; DeMello, J. C.; Georgiev, Y. M.; Petkov, N.; Holmes, J. D.; Nolan, M.; Fagas, G. (2013) A miniaturised autonomous sensor based on nanowire materials platform: the SiNAPS mote . In: Vol. 8763 eds. SPIE Proceedings , pp.87631Q-1-87631Q-1   [DOI] [CORA Link] [Details]
(2008)THIN SOLID FILMS
Nolan, M;Elliott, SD (2008) Tuning the electronic structure of the transparent conducting oxide Cu(2)O THIN SOLID FILMS , pp.1468-1472 [DOI] [Details]
(2007)THIN SOLID FILMS
Modreanu, M;Nolan, M;Elliott, SD;Durand, O;Servet, B;Garry, G;Gehan, H;Huyberechts, G;Papadopoulou, EL;Androulidaki, M;Aperathitis, E (2007) Optical and microstructural properties of p-type SrCu(2)O(2): First principles modeling and experimental studies THIN SOLID FILMS , pp.8624-8631 [DOI] [Details]
(2003)COMPUTATIONAL MATERIALS SCIENCE
Nolan, M;Larsson, JA;Greer, JC (2003) Band structure engineering of a molecular wire system composed of dimercaptoacetoamidobenzene, its derivatives, and gold clusters COMPUTATIONAL MATERIALS SCIENCE , pp.166-174 [DOI] [Details]

Abstract

 YearPublication
(2013)Surface effects in the reactivity of ceria.
Nolan, M (2013) Surface effects in the reactivity of ceria. Abstract [Details]
(2013)First-principles insights into the properties of hydrogenated amorphous silicon and interfaces with crystalline silicon.
Legesse, M,Nolan, M,Fagas, G (2013) First-principles insights into the properties of hydrogenated amorphous silicon and interfaces with crystalline silicon. Abstract [Details]
(2013)Surface modified TiO2 photocatalysts: Insights from first principles simulations.
Iwaszuk, A,Nolan, M (2013) Surface modified TiO2 photocatalysts: Insights from first principles simulations. Abstract [Details]

Professional Activities

Patents

 Patent NumberTitleGranted
EP 2,373,826MATERIAL FOR MANUFACTURING TARGETS FOR PHYSICAL VAPOUR DEPOSITION OF P-TYPE TRANSPARENT CONDUCTIVE FILMS 12-OCT-11

Committees

 CommitteeFunctionFrom / To
Irish Center for High End Computing Science Council Review proposals or select reviewers and decide on successful proposals2015 / 2018
Irish Center for High End Computing User's Council To obtain user feedback, discuss with other members and report to ICHEC director2007 / 2012

Languages

 LanguageReadingWritingSpeaking
German FluentFunctionalFunctional

Other Activities

 Description

Proposal reviewer for

(1) ACS petroleum research fund

(2) Dutch TWO Vidi Program

(3) Swiss National Science Foundation

(4) Austrian Science Foundation SFB Program

(5) Applications for computing time through the PRACE Research Infrastructure

(6) Applications for computing time through ICHEC


Co-organised CECAM/Psi-k conference on Metal Oxides in Dublin, September 2009

Co-organised and hosted DL_SOFTWARE Workshop at Tyndall, October 2014

Teaching Activities

Teaching Interests

I teach in two modules in the Chemistry Department

CM2008 Structure, bonding and quantum mechanics. Here I teach introductory quantum mechanics

CM4023 Advanced Physical Chemistry. Here I teach basic ideas in quantum chemistry and Hueckel MO theory.

Recent Postgraduates

 Graduation YearStudent NameInstitutionDegree TypeThesis Title
2014Anna Iwaszuk NUI (UCC)PHDEngineering Metal Oxide Interfaces for Renewable Energy Applications
2014Drahomir Chovan Irish World Music Centre, University of LimerickPHDShape Memory Ternary Alloys

Research Information

External Collaborators

 NameOrganisation / InstituteCountry
Hiroaki Tada Kinki UniversityJAPAN

Contact details

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School of Biological, Earth and Environmental Sciences

An Scoil Eolaíochtaí Bitheolaíocha, Domhaneolaíocha agus Comhshaoil

University College Cork, Distillery Fields, North Mall, Cork, Ireland T23 N73K

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