A comprehensive molecular simulation study on heterogeneous reaction mechanisms of NO with nitrogen-containing char is carried out using density functional theory. NO chemisorption and subsequent possible reaction pathways are proposed. Geometries of reactants, products, stable intermediates and transition states are optimized at B3LYP/6-31G(d) level. It is found that NO molecule chemisorption with its bond axis parallel to the edge line of nitrogen-containing char is a weakly exothermic process. The N-O bond in NO molecule tends to dissociate after chemisorption. N2 and CO are desorbed when NO molecules are chemisorbed with the formation of N-N bond. N2 desorption is exothermic, while CO desorption is endothermic. So we conclude that N2 is the dominant product from interaction between NO and nitrogen-containing char.
Heterogeneous reaction mechanisms and kinetics relevant to the CVD of semiconductor materials