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应用量子化学从头算方法对ＮＯ在ＴｉＯ２（１１０）表面发生吸附的四种吸附模型进行了构型优化、能量计算及Ｍｕｌｉｋｅｎ布居分析．计算结果表明，吸附模型Ｍ２２是ＮＯ在ＴｉＯ２（１１０）表面发生吸附分解最为有利的模型．据此提出了ＮＯ在ＴｉＯ２表面吸附分解形成Ｎ２Ｏ的可能机理，认为吸附ＮＯ发生该分解反应的反应势垒较自由ＮＯ大大降低，从而催化该反应的发生．该机理与实验的推测一致．
The four adsorption models of NO adsorption on the surface of TiO2 (110) were optimized by ab initio method, and the energy calculation and Muliken population analysis were carried out. The calculation results show that the adsorption model M2 2 is the most favorable model for NO adsorption and decomposition on the surface of TiO2 (110). Based on this, the possible mechanism of N2O adsorption and decomposition on the surface of TiO2 is proposed. It is concluded that the reaction barrier of the decomposition reaction of NO adsorbed on the surface of TiO2 is much lower than that of free NO, thus catalyzing the reaction. This mechanism is consistent with the experimental speculation.