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    CO and NO desorption from N-bounded carbonaceous surface complexes: density functional theory calculations

    Access Status
    Fulltext not available
    Authors
    Wang, Shaobin
    Date
    2010
    Type
    Journal Article
    
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    Citation
    Wang, 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.
    Source Title
    Asia Pacific Journal of Chemical Engineering
    DOI
    10.1002/apj.265
    ISSN
    1932-2135
    School
    Department of Chemical Engineering
    URI
    http://hdl.handle.net/20.500.11937/13605
    Collection
    • Curtin Research Publications
    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.

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