Density functional theory study of alpha-cyanoacrylic acid adsorbed on rutile TiO2(110) surface

doi:10.1016/j.comptc.2016.09.024

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	Density functional theory study of alpha-cyanoacrylic acid adsorbed on rutile TiO2(110) surface
	Zhang, Yang 1; Zhang, Cai-Rong 1,2; Wang, Wei 1; Gong, Ji-Jun 1; Liu, Zi-Jiang 3; Chen, Hong-Shan 4
刊名	COMPUTATIONAL AND THEORETICAL CHEMISTRY
	2016-11
卷号	1095 页码:125-133
关键词	Surface adsorption Rutile TiO2 Cyanoacrylic acid Electronic structure Density functional theory
ISSN号	2210-271X
DOI	10.1016/j.comptc.2016.09.024
英文摘要	The investigation of adsorption properties of anchor group on photo-anode is foundation in the optimization of dye sensitizers (DS) for solar cells. alpha-cyanoacrylic acid (CAA) is the typical anchor moiety coupled electronic acceptor in DS. To understand the interaction between rutile TiO2 photo-anode and DS based upon CAA in dye sensitized solar cells, the atomic configurations, energies and electronic properties of CAA adsorbed on rutile TiO2(1 1 0) surface were studied by using density functional theory calculations. The results indicate CAA prefers to dissociatively adsorb on rutile TiO2(1 1 0) surface as bidentate configuration in which the O atoms of CAA bind with two adjacent surface five-coordinate Ti atoms along [001] direction, and the H atom in hydroxyl of CAA adhere to the nearest neighbor surface O atom at bridge site, generating a hydroxyl species. The corresponding adsorption energy is 1.480 eV. The analysis of geometrical parameters, density of states and electron density suggests the bonds between rutile TiO2(1 1 0) surface and CAA are formed. The density of states and orbital character at the gamma-point in reciprocal space support that the adsorption of CAA on the surface provides feasible mode for photo-induced electron injection. (C) 2016 Elsevier B.V. All rights reserved.
资助项目	National Natural Science Foundation of China[11164016]
WOS研究方向	Chemistry
语种	英语
出版者	ELSEVIER SCIENCE BV
WOS记录号	WOS:000386404900015
状态	已发表
内容类型	期刊论文
源URL	[http://119.78.100.223/handle/2XXMBERH/33558]
专题	理学院省部共建有色金属先进加工与再利用国家重点实验室
通讯作者	Zhang, Cai-Rong
作者单位	1.Lanzhou Univ Technol, Sch Sci, Lanzhou 730050, Gansu, Peoples R China 2.Lanzhou Univ Technol, State Key Lab Adv Proc & Recycling Nonferrous Met, Lanzhou 730050, Gansu, Peoples R China 3.Lanzhou City Univ, Dept Phys, Lanzhou 730070, Peoples R China 4.Northwest Normal Univ, Coll Phys & Elect Engn, Lanzhou 730070, Gansu, Peoples R China
推荐引用方式 GB/T 7714	Zhang, Yang,Zhang, Cai-Rong,Wang, Wei,et al. Density functional theory study of alpha-cyanoacrylic acid adsorbed on rutile TiO2(110) surface[J]. COMPUTATIONAL AND THEORETICAL CHEMISTRY,2016,1095:125-133.
APA	Zhang, Yang,Zhang, Cai-Rong,Wang, Wei,Gong, Ji-Jun,Liu, Zi-Jiang,&Chen, Hong-Shan.(2016).Density functional theory study of alpha-cyanoacrylic acid adsorbed on rutile TiO2(110) surface.COMPUTATIONAL AND THEORETICAL CHEMISTRY,1095,125-133.
MLA	Zhang, Yang,et al."Density functional theory study of alpha-cyanoacrylic acid adsorbed on rutile TiO2(110) surface".COMPUTATIONAL AND THEORETICAL CHEMISTRY 1095(2016):125-133.