主催: 社団法人 日本エネルギー学会
会議名: 第34回石炭科学会議
回次: 34
開催地: 仙台
開催日: 1997/10/30 - 1997/10/31
p. 275-278
An attempt was made to analyze the reaction of carbon with NO or N_2O by PM3 molecular orbital method. This method allows the simulation of chemisorption process of these molecules on zigzag and armchair sites of carbon surface. The molecular orbital theory predicted that zigzag site is more active than armchair site for either NO or N_2O adsorption. The N_2 formation process in the reactions with NO and N_2O was also analyzed.