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 O-2. For the dissociative adsorption of O-2 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. (c) 2009 Curtin University of Technology and John Wiley & Sons, Ltd.