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Effects of Oxygen Vacancy on the Adsorption of Formaldehyde on Rutile TiO2(110) Surface
Li-ming Liu,Jin Zhao*
Author NameAffiliationE-mail
Li-ming Liu Hefei National Laboratory for Physical Sciences at Microscale, and Key Laboratory of Strongly-Coupled Quantum Matter Physics, Chinese Academy of Sciences, and Department of Physics, and Synergetic Innovation Center of Quantum Information & Quantum Physics, University of Science and Technology of China, Hefei 230026, China  
Jin Zhao* Hefei National Laboratory for Physical Sciences at Microscale, and Key Laboratory of Strongly-Coupled Quantum Matter Physics, Chinese Academy of Sciences, and Department of Physics, and Synergetic Innovation Center of Quantum Information & Quantum Physics, University of Science and Technology of China, Hefei 230026, China zhaojin@ustc.edu.cn 
Abstract:
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 O v on the adsorption of formaldehyde (HCHO) on TiO2(110) surfaces through firstprinciples 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 (Ti5c) 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.
Key words:  TiO2  Formaldehyde  Oxygen vacancy  Excess electrons
FundProject:This work was supported by the National Natural Science Foundation of China (No.21373190,No.21421063,No.11620101003) and the National Key Foundation of China,Department of Science&Technology (No.2016YFA0200600 and No.2016YFA0200604),the Fundamental Research Funds for the Central Universities of China (No.WK3510000005),the support of National Science Foundation (No.CHE-1213189 and No.CHE-1565704).Calculations were performed at Environmental Molecular Sciences Laboratory at the PNNL,a user facility sponsored by the DOE Office of Biological and Environmental Research.
表面桥氧空位对甲醛在二氧化钛表面吸附的影响
刘力铭,赵瑾*
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DOI:10.1063/1674-0068/30/cjcp1703049
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