期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 8, 期 2, 页码 216-218出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/b514782d
关键词
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资金
- Engineering and Physical Sciences Research Council [GR/S48448/01] Funding Source: researchfish
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 N-2 over ceria surfaces. The surface sensitivity is discussed on the basis of the vacancy formation energies.
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