A DFT study of diesel exhaust NOx reduction over rare earth CeO2 catalyst
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...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
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EDP Sciences
2020-01-01
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| Series: | E3S Web of Conferences |
| Online Access: | https://www.e3s-conferences.org/articles/e3sconf/pdf/2020/15/e3sconf_heet2020_01013.pdf |
| _version_ | 1830477644653658112 |
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| author | Huang He Zhang Xiao |
| author_facet | Huang He Zhang Xiao |
| author_sort | Huang He |
| collection | DOAJ |
| description | 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. |
| first_indexed | 2024-12-21T16:17:24Z |
| format | Article |
| id | doaj.art-13088f42087e401eab93ad16c657bc26 |
| institution | Directory Open Access Journal |
| issn | 2267-1242 |
| language | English |
| last_indexed | 2024-12-21T16:17:24Z |
| publishDate | 2020-01-01 |
| publisher | EDP Sciences |
| record_format | Article |
| series | E3S Web of Conferences |
| spelling | doaj.art-13088f42087e401eab93ad16c657bc262022-12-21T18:57:39ZengEDP SciencesE3S Web of Conferences2267-12422020-01-011550101310.1051/e3sconf/202015501013e3sconf_heet2020_01013A DFT study of diesel exhaust NOx reduction over rare earth CeO2 catalystHuang He0Zhang Xiao1School of Traffic Engineering, Nanjing Institute of Industry TechnologyZhenjiang Campus, Army Military Transportation University of PLAAdsorption 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.https://www.e3s-conferences.org/articles/e3sconf/pdf/2020/15/e3sconf_heet2020_01013.pdf |
| spellingShingle | Huang He Zhang Xiao A DFT study of diesel exhaust NOx reduction over rare earth CeO2 catalyst E3S Web of Conferences |
| title | A DFT study of diesel exhaust NOx reduction over rare earth CeO2 catalyst |
| title_full | A DFT study of diesel exhaust NOx reduction over rare earth CeO2 catalyst |
| title_fullStr | A DFT study of diesel exhaust NOx reduction over rare earth CeO2 catalyst |
| title_full_unstemmed | A DFT study of diesel exhaust NOx reduction over rare earth CeO2 catalyst |
| title_short | A DFT study of diesel exhaust NOx reduction over rare earth CeO2 catalyst |
| title_sort | dft study of diesel exhaust nox reduction over rare earth ceo2 catalyst |
| url | https://www.e3s-conferences.org/articles/e3sconf/pdf/2020/15/e3sconf_heet2020_01013.pdf |
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