CeO2 catalysed conversion of CO, NO2 and NO from first principles energetics

Michael Nolan; Stephen C. Parker; Graeme W. Watson

doi:10.1039/b514782d

CeO₂ catalysed conversion of CO, NO₂ and NO from first principles energetics

Michael Nolan
, Stephen C. Parker
, Graeme W. Watson

Trinity College Dublin
Centre for Sustainable Chemical Technologies, Department of Chemistry, University of Bath

Research output: Contribution to journal › Article › peer-review

Abstract

First principles calculations using density functional theory with corrections for on-site Coulomb interactions (DFT + U) are presented in which we compute the energy for the conversion of CO to CO₂, NO₂ to NO and NO to N₂ over ceria surfaces. The surface sensitivity is discussed on the basis of the vacancy formation energies.

Original language	English
Pages (from-to)	216-218
Number of pages	3
Journal	Physical Chemistry Chemical Physics
Volume	8
Issue number	2
DOIs	https://doi.org/10.1039/b514782d
Publication status	Published - 2006

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title = "CeO2 catalysed conversion of CO, NO2 and NO from first principles energetics",

abstract = "First principles calculations using density functional theory with corrections for on-site Coulomb interactions (DFT + U) are presented in which we compute the energy for the conversion of CO to CO2, NO2 to NO and NO to N2 over ceria surfaces. The surface sensitivity is discussed on the basis of the vacancy formation energies.",

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year = "2006",

doi = "10.1039/b514782d",

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AU - Parker, Stephen C.

AU - Watson, Graeme W.

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N2 - First principles calculations using density functional theory with corrections for on-site Coulomb interactions (DFT + U) are presented in which we compute the energy for the conversion of CO to CO2, NO2 to NO and NO to N2 over ceria surfaces. The surface sensitivity is discussed on the basis of the vacancy formation energies.

AB - First principles calculations using density functional theory with corrections for on-site Coulomb interactions (DFT + U) are presented in which we compute the energy for the conversion of CO to CO2, NO2 to NO and NO to N2 over ceria surfaces. The surface sensitivity is discussed on the basis of the vacancy formation energies.

UR - https://www.scopus.com/pages/publications/31644451641

U2 - 10.1039/b514782d

DO - 10.1039/b514782d

M3 - Article

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AN - SCOPUS:31644451641

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SP - 216

EP - 218

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

IS - 2

ER -

CeO₂ catalysed conversion of CO, NO₂ and NO from first principles energetics

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