对金属氧化物光学气敏传感材料TiO₂的探索与应用是当前研究的热点问题。采用基于密度泛函理论(DFT)中的平面波超软赝势方法，模拟计算CO₂分子在锐钛矿型TiO₂ (101)表面的吸附行为，对吸附能，吸附距离，电子态密度以及光学性质进行分析。结果表明：CO₂分子在含O空位表面的吸附效果优于无氧空位表面，且表面O空位的浓度越高，吸附效果越明显；分子平行于表面放置模型的吸附能为正值，吸附后的结构稳定，且以O端吸附为主，为此，分子平行于表面放置O端吸附于含两个O空位表面为最可能吸附模型；对电子态密度分析发现，当最佳模型吸附稳定后，含O空位表面为P型杂质，又有CO₂分子中的2p电子掺入，在费米能级附近出现新峰值，改善了TiO₂材料的光学性质，体现出较好的光学气敏传感特性。

Exploration and application of the gas sensitive sensor material of metal oxide optics is a hot issue. The adsorption energy, adsorption distance, density of states and optical properties were studied from the plane wave ultra-soft pseudo-potential technology based on the density function theory(DFT). The results through simulation calculation of CO₂ adsorbed on the anatase TiO₂ (101) surface show that only containing oxygen vacancy surface can stably adsorb CO₂ molecules; the higher of oxygen vacancy concentration, the more obvious adsorption effect. The adsorption energy is positive value when CO₂ molecules horizontal adsorption on surface, the best adsorption model is CO₂ molecules horizontal O-terminal dsorption on surface with two oxygen vacancies. Compared with the density of states, a new peak appears nearby the fermi level because of surface with oxygen vacancies and 2p electrons of CO₂ molecules doping in surface. The transition probability, optical gas sensitive features, absorption coefficient and reflectivity can be improved in the low-energy scope of visible light.