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dc.contributor.authorWang, Shaobin
dc.date.accessioned2017-01-30T11:38:09Z
dc.date.available2017-01-30T11:38:09Z
dc.date.created2014-10-08T06:00:47Z
dc.date.issued2010
dc.identifier.citationWang, S. 2010. CO and NO desorption from N-bounded carbonaceous surface complexes: density functional theory calculations. Asia Pacific Journal of Chemical Engineering. 5 (3): pp. 408-412.
dc.identifier.urihttp://hdl.handle.net/20.500.11937/13605
dc.identifier.doi10.1002/apj.265
dc.description.abstract

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.

dc.publisherJOHN WILEY & SONS INC
dc.titleCO and NO desorption from N-bounded carbonaceous surface complexes: density functional theory calculations
dc.typeJournal Article
dcterms.source.volume5
dcterms.source.number3
dcterms.source.startPage408
dcterms.source.endPage412
dcterms.source.issn1932-2135
dcterms.source.titleAsia Pacific Journal of Chemical Engineering
curtin.departmentDepartment of Chemical Engineering
curtin.accessStatusFulltext not available


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