|
|||||
|
|
Adsorption of NO on unreduced and reduced CeO2 surfaces: A plane-wave DFT study |
|
| Authors: | Zongxian Yang Tom K. Woo |
| Affiliation: | a College of Physics and Information Engineering, Henan Normal University, Xinxiang, Henan 453007, People’s Republic of China b Department of Chemistry, University of Ottawa, Ontario, Canada, K1N 6N5 c Materials Chemistry, The Ångström Laboratory, Uppsala University, Box 538, SE-75121 Uppsala, Sweden |
| Abstract: | The adsorption of NO on the (1 1 1) and (1 1 0) surfaces of ceria (CeO2) was studied using projector-augmented wave (PAW) method based density-functional theory within the generalized gradient approximation (GGA). Several adsorption sites for NO on the stoichiometric surfaces are found, all with weak molecule-surface interaction. The adsorption on the reduced surfaces is much stronger. The O-ends of the adsorbed NO molecules fill the oxygen vacancies and the N-O bonds are elongated. If two such adsorbed NO molecules, residing at neighbouring sites, meet, their N-ends will form a strong N-N bond with little or no barrier. This is an intermediate step towards dissociation of free N2 which is calculated to be strongly thermodynamically driven. |
| Keywords: | Adsorption NO Ceria Surfaces Plane-wave DFT GGA |
| 本文献已被 ScienceDirect 等数据库收录！ | |