CO AND NO DESORPTION FROM N-BOUNDED CARBONACEOUS SURFACE COMPLEXES: DENSITY FUNCTIONAL THEORY CALCULATIONS

摘要

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 shows different 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 all be favourable.