CAJ | 학술논문

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。
금홍석형이양화태재광최화중유허다응용。운용주기성밀도범함이론계산방법연구료갑순재금홍석형이양화태（110）표면적흡부화해리방식。분별고찰료포화고정화포화방개모형상갑순적흡부、해리급해리과정중과도태능루적정황。통과대계산능량화능루、해리전후각건장적분석비교，득출결론：재금홍석형이양화태（110）표면상，갑순적분자흡부형식화해리흡부형식능구동시존재，단시해리흡부적존재형식략위은정。
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.