采用基于密度泛函理论的第一性原理平面波超软赝势方法,研究了卤化氢气体(HX,X=F、Cl、Br)在二氧化钛表面吸附和氧空位氧化特性。计算结果显示:1)含有氧空位表面更容易吸附卤化氢气体,吸附方式为化学吸附,其中HF和HCl被表面氧空位还原,而HBr被表面氧空位氧化,吸附的稳定程度顺序为HF>HBr>HCl;2)吸附卤化氢气体分子能极大地改善二氧化钛(110)表面的光学特性(包括介电常数、吸收系数和反射率等),改善能力顺序为HF>HBr>HCl。 Adopting the first principle plane wave super soft pseudopotential method based on density functional theory, the adsorption and oxygen vacancy oxidation of hydrogen halide (HX, X = F, Cl, Br) on titania surface were studied. The results show that: 1) the surface containing oxygen vacancies is more likely to adsorb hydrogen halide gas, and the adsorption mode is chemical adsorption, in which HF and HCl are reduced by surface oxygen vacancy and HBr is oxidized by surface oxygen vacancies. The order of adsorption is HF> HBr > HCl; 2) The adsorption of hydrogen halide gas molecules can greatly improve the optical properties (including dielectric constant, absorption coefficient and reflectivity) of the surface of titanium dioxide (110). The order of improvement is HF> HBr>