CeO2 catalysed conversion of CO, NO2 and NO from first principles energetics |
| |
Authors: | Nolan Michael Parker Stephen C Watson Graeme W |
| |
Institution: | School of Chemistry, University of Dublin, Trinity College, Dublin 2, Ireland. |
| |
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 CO(2), NO(2) to NO and NO to N(2) over ceria surfaces. The surface sensitivity is discussed on the basis of the vacancy formation energies. |
| |
Keywords: | |
本文献已被 PubMed 等数据库收录! |
|