Effects of Oxygen Vacancy on the Adsorption of Formaldehyde on Rutile TiO2（110） Surface

作     者：刘力铭 赵瑾 

作者机构：中国科学技术大学物理系合肥微尺度物质国家实验室合肥230026 

出 版 物：《Chinese Journal of Chemical Physics》 (化学物理学报（英文）)

年 卷 期：2017年第30卷第3期

页      面：312-318,I0002页

核心收录：

学科分类：07[理学] 0703[理学-化学] 0702[理学-物理学] 

基　　金：国家自然科学基金 the National Key Foundation of China, Department of Science & Technology the Fundamental Research Funds for the Central Universities of China the support of National Science Foundation 

主　　题：TiO2 Formaldehyde Oxygen vacancy Excess electrons 

摘      要：Oxygen vacancy （Ov） has significant influence on physical and chemical properties of TiO2 systems, especially on surface catalytic processes. In this work, we investigate the effects of Ov on the adsorption of formaldehyde （HCHO） on TiO2（110） surfaces through first- principles calculations. With the existence of Ov, we find the spatial distribution of surface excess charge can change the relative stability of various adsorption configurations. In this case, the bidentate adsorption at five-coordinated Ti （Tisc） can be less stable than the monodentate adsorption. And HCHO adsorbed in Ov becomes the most stable structure. These results are in good agreement with experimental observations, which reconcile the long-standing deviation between the theoretical prediction and experimental results. This work brings insights into how the excess charge affects the molecule adsorption on metal oxide surface.