金红石型二氧化钛在光催化中有许多应用。运用周期性密度泛函理论计算方法研究了甲醇在金红石型二氧化钛（110）表面的吸附和解离方式。分别考察了饱和固定和饱和放开模型上甲醇的吸附、解离及解离过程中过渡态能垒的情况。通过对计算能量和能垒、解离前后各键长的分析比较，得出结论：在金红石型二氧化钛（110）表面上，甲醇的分子吸附形式和解离吸附形式能够同时存在，但是解离吸附的存在形式略为稳定。%Rutile titanium dioxide has many applications in photocatalysis. In this paper, the theoretical calculation method was applied to research the modes of methanol adsorption and dissociation on the rutile TiO2 (110) surface. The periodic density functional theory (DFT) method was used to study the behaviors of methanol on the rutile TiO2 (110) surface using the saturation froze model and saturation released model, such as the adsorption, the dissociation and the energy barrier of the transition state during the dissociative process. Through analysis and comparison of the calculated energies and the changes of the bond lengths in the dissociation process, it was concluded that,on the rutile TiO2 (110) surface, the methanol molecule presents as both the molecular adsorbed and dissociated forms, but the latter is slightly stable.
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