Design of Photocatalysts for CO2 Reduction from First Principles

M. Nolan; S. Rhatigan; W. Daly; M. Fronzi

doi:10.1109/NANO.2018.8626340

Design of Photocatalysts for CO₂ Reduction from First Principles

M. Nolan
, S. Rhatigan
, W. Daly
, M. Fronzi

University College Cork

Research output: Chapter in Book/Report/Conference proceedings › Chapter › peer-review

Abstract

We present density functional theory simulations of novel heterostructures composed of TiO2 rutile and anatase modified with nanoclusters of Bi2 O3, Cr2 O3 and ZrO2. These heterostructures are shown to adsorb and activate CO₂; this is characterised by strong adsorption energies, a bending of the CO₂ molecule and elongation of C-O distances in the molecule.

Original language	English
Title of host publication	18th International Conference on Nanotechnology, NANO 2018
Publisher	IEEE Computer Society
ISBN (Electronic)	9781538653364
DOIs	https://doi.org/10.1109/NANO.2018.8626340
Publication status	Published - 2 Jul 2018
Event	18th International Conference on Nanotechnology, NANO 2018 - Cork, Ireland Duration: 23 Jul 2018 → 26 Jul 2018

Publication series

Name	Proceedings of the IEEE Conference on Nanotechnology
Volume	2018-July
ISSN (Print)	1944-9399
ISSN (Electronic)	1944-9380

Conference

Conference	18th International Conference on Nanotechnology, NANO 2018
Country/Territory	Ireland
City	Cork
Period	23/07/18 → 26/07/18

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

Access to Document

10.1109/NANO.2018.8626340

Cite this

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title = "Design of Photocatalysts for CO2 Reduction from First Principles",

abstract = "We present density functional theory simulations of novel heterostructures composed of TiO2 rutile and anatase modified with nanoclusters of Bi2 O3, Cr2 O3 and ZrO2. These heterostructures are shown to adsorb and activate CO2; this is characterised by strong adsorption energies, a bending of the CO2 molecule and elongation of C-O distances in the molecule.",

author = "M. Nolan and S. Rhatigan and W. Daly and M. Fronzi",

note = "Publisher Copyright: {\textcopyright} 2018 IEEE.; 18th International Conference on Nanotechnology, NANO 2018 ; Conference date: 23-07-2018 Through 26-07-2018",

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Nolan, M, Rhatigan, S, Daly, W & Fronzi, M 2018, Design of Photocatalysts for CO₂ Reduction from First Principles. in 18th International Conference on Nanotechnology, NANO 2018., 8626340, Proceedings of the IEEE Conference on Nanotechnology, vol. 2018-July, IEEE Computer Society, 18th International Conference on Nanotechnology, NANO 2018, Cork, Ireland, 23/07/18. https://doi.org/10.1109/NANO.2018.8626340

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T1 - Design of Photocatalysts for CO2 Reduction from First Principles

AU - Nolan, M.

AU - Rhatigan, S.

AU - Daly, W.

AU - Fronzi, M.

PY - 2018/7/2

Y1 - 2018/7/2

N2 - We present density functional theory simulations of novel heterostructures composed of TiO2 rutile and anatase modified with nanoclusters of Bi2 O3, Cr2 O3 and ZrO2. These heterostructures are shown to adsorb and activate CO2; this is characterised by strong adsorption energies, a bending of the CO2 molecule and elongation of C-O distances in the molecule.

AB - We present density functional theory simulations of novel heterostructures composed of TiO2 rutile and anatase modified with nanoclusters of Bi2 O3, Cr2 O3 and ZrO2. These heterostructures are shown to adsorb and activate CO2; this is characterised by strong adsorption energies, a bending of the CO2 molecule and elongation of C-O distances in the molecule.

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DO - 10.1109/NANO.2018.8626340

M3 - Chapter

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T3 - Proceedings of the IEEE Conference on Nanotechnology

BT - 18th International Conference on Nanotechnology, NANO 2018

PB - IEEE Computer Society

T2 - 18th International Conference on Nanotechnology, NANO 2018

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