采用巨正则系蒙特卡洛（GCMC）方法研究了温度、压力、竞争吸附对TiO₂吸附甲醛的影响，模拟了空气中主要组分在TiO₂中吸附量随压力和温度的变化特性，模拟结果能被Langmuir吸附等温线拟合。设计实验验证了模拟结果的正确性。对混合气吸附量的模拟表明，水蒸汽对甲醛的竞争吸附最为明显，降低水蒸汽的含量，有利于甲醛气体在催化剂表面的吸附，进而提高甲醛的催化效率。

The effects of temperature,pressure and competitive adsorption on the formaldehyde adsorption by TiO₂ are studied by means of Giant Canonical Monte Carlo (GCMC) method.The adsorption characteristics of the main components in air on TiO₂ are simulated.The simulation results can be fitted by Langmuir adsorption isotherm.The adsorption experiments on formaldehyde verify the correctness of the simulation results.The simulation on adsorption capacity shows that water has the most obvious competition adsorption against formaldehyde.Reducing the content of water is beneficial to the adsorption of formaldehyde gas on the surface of the catalyst,thus improving the catalytic efficiency of formaldehyde.