缺陷TiO_2(110)表面吸附NO的从头算研究

AB INITIO STUDIES OF NITRIC OXIDE DECOMPOSED ON TiO 2 DEFAULT SURFACE

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 possible models of NO adsorption on default TiO 2(110) surface were studied by ab initio method. The geometric structure, energy and Mulliken popullation of the models were obtained. Based on the results of calculation, it indicates that the M2 2 is the available model of NO chemisorption on default TiO 2 surface. In this paper, the promising mechanism of that reaction was proposed. The decomposed activity energy is lower than that occurring without TiO 2 existed. So NO can be decomposed easily on the TiO 2 default surface.