CO and NO desorption from N-bounded carbonaceous surface complexes: density functional theory calculations
The reaction of N-bounded carbon with oxygen and subsequent desorption at molecular level was investigated using a density functional theory. The calculations show that the structure of surface N-containing carbon complexes will show different behaviour in CO and NO desorption after chemisorption of...
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| Format: | Journal Article |
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JOHN WILEY & SONS INC
2010
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| Online Access: | http://hdl.handle.net/20.500.11937/13605 |
| _version_ | 1848748390078218240 |
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| author | Wang, Shaobin |
| author_facet | Wang, Shaobin |
| author_sort | Wang, Shaobin |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | The reaction of N-bounded carbon with oxygen and subsequent desorption at molecular level was investigated using a density functional theory. The calculations show that the structure of surface N-containing carbon complexes will show different behaviour in CO and NO desorption after chemisorption of O2. For the dissociative adsorption of O2 on N-containing carbon surface, there is no significant difference in armchair and zigzag structure in terms of thermodynamics. However, the desorption of CO and NO from adsorbed complexes shows difference depending on the graphite structure. For zigzag structure, desorption of CO will be more favourable than NO, while for armchair CO and NO desorption will both be favourable. On the basis of the computation results, a reaction mechanism for N-bounded carbon combustion is proposed. |
| first_indexed | 2025-11-14T07:04:17Z |
| format | Journal Article |
| id | curtin-20.500.11937-13605 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T07:04:17Z |
| publishDate | 2010 |
| publisher | JOHN WILEY & SONS INC |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-136052017-09-13T15:01:41Z CO and NO desorption from N-bounded carbonaceous surface complexes: density functional theory calculations Wang, Shaobin The reaction of N-bounded carbon with oxygen and subsequent desorption at molecular level was investigated using a density functional theory. The calculations show that the structure of surface N-containing carbon complexes will show different behaviour in CO and NO desorption after chemisorption of O2. For the dissociative adsorption of O2 on N-containing carbon surface, there is no significant difference in armchair and zigzag structure in terms of thermodynamics. However, the desorption of CO and NO from adsorbed complexes shows difference depending on the graphite structure. For zigzag structure, desorption of CO will be more favourable than NO, while for armchair CO and NO desorption will both be favourable. On the basis of the computation results, a reaction mechanism for N-bounded carbon combustion is proposed. 2010 Journal Article http://hdl.handle.net/20.500.11937/13605 10.1002/apj.265 JOHN WILEY & SONS INC restricted |
| spellingShingle | Wang, Shaobin CO and NO desorption from N-bounded carbonaceous surface complexes: density functional theory calculations |
| title | CO and NO desorption from N-bounded carbonaceous surface complexes: density functional theory calculations |
| title_full | CO and NO desorption from N-bounded carbonaceous surface complexes: density functional theory calculations |
| title_fullStr | CO and NO desorption from N-bounded carbonaceous surface complexes: density functional theory calculations |
| title_full_unstemmed | CO and NO desorption from N-bounded carbonaceous surface complexes: density functional theory calculations |
| title_short | CO and NO desorption from N-bounded carbonaceous surface complexes: density functional theory calculations |
| title_sort | co and no desorption from n-bounded carbonaceous surface complexes: density functional theory calculations |
| url | http://hdl.handle.net/20.500.11937/13605 |