论文部分内容阅读
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. The adsorption and dissociation of methanol on the surface of rutile titanium dioxide (110) were studied by means of periodic density functional theory. The energy barrier of the transition state in the process of adsorption, dissociation and dissociation of methanol on the saturated fixed and saturated release models were respectively investigated. By analyzing and comparing the calculated energy and energy barrier and dissociation bond length, we conclude that the molecular adsorption and dissociative adsorption of methanol can exist simultaneously on the surface of rutile titanium dioxide (110), but the dissociative adsorption The form of existence is slightly stable.