| Issue |
E3S Web Conf.
Volume 155, 2020
2019 The 2nd International Symposium on Hydrogen Energy and Energy Technologies (HEET 2019)
|
|
|---|---|---|
| Article Number | 01013 | |
| Number of page(s) | 7 | |
| DOI | https://doi.org/10.1051/e3sconf/202015501013 | |
| Published online | 09 March 2020 | |
A DFT study of diesel exhaust NOx reduction over rare earth CeO2 catalyst
1
School of Traffic Engineering, Nanjing Institute of Industry Technology, Nanjing 210046, China
2
Zhenjiang Campus, Army Military Transportation University of PLA, Zhenjiang 212000, China
* Corresponding author: 394807515@qq.com
Adsorption of NO on the CeO2(110) surface was investigated using RPBE approach of GGA within the framework of density functional theory (DFT) combined with periodic slab model. Two molecular orientations, N-end and O-end, over various adsorption sites, top, hollow, bridge and O site of CeO2(110) sur-face have been considered. Two molecular orientations under different coverage of CeO2(110) surface also have been considered. The optimized results indicate that the N-end adsorption models are more stable than the O-end ones. So N-end adsorption was more favourable than O-end. NO adsorption on a clean CeO2(110) surface was physisorption, while chemical adsorption occurred in the present of surface oxygen vacancy. Adsorption is stable when coverage was set to 0.25 monolayer. Researched on density of states of free NO molecule and adsorbed NO molecule, the results show that there is an interaction between NO molecule and the substrate . The population analysis indicates that the charges transfer from Ce atoms to NO molecule. The charges transfer of O-end is more than N-end.
© The Authors, published by EDP Sciences, 2020
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