The adsorption of alpha-cyanoacrylic acid on anatase TiO2 (101) and (001) surfaces: A density functional theory study

doi:10.1063/1.4903790

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	The adsorption of alpha-cyanoacrylic acid on anatase TiO2 (101) and (001) surfaces: A density functional theory study
	Ma, Jin-Gang 2; Zhang, Cai-Rong 2,3; Gong, Ji-Jun 2; Yang, Bing 1; Zhang, Hai-Min 2; Wang, Wei 2; Wu, You-Zhi 3; Chen, Yu-Hong 2,3; Chen, Hong-Shan 4
刊名	JOURNAL OF CHEMICAL PHYSICS
	2014-12-21
卷号	141 期号:23
ISSN号	0021-9606
DOI	10.1063/1.4903790
英文摘要	The adsorption of alpha-cyanoacrylic acid (CAA) on anatase TiO2 (101) and (001) surfaces, including adsorption energies, structures, and electronic properties, have been studied by means of density functional theory calculations in connection with ultrasoft pseudopotential and generalized gradient approximation based upon slab models. The most stable structure of CAA on anatase TiO2 (101) surface is the dissociated bidentate configuration where the cyano N and carbonyl O bond with two adjacent surface Ti atoms along [010] direction and the dissociated H binds to the surface bridging O which connects the surface Ti bonded with carbonyl O. While for the adsorption of CAA on (001) surface, the most stable structure is the bidentate configuration through the dissociation of hydroxyl in carboxyl moiety. The O atoms of carboxyl bond with two neighbor surface Ti along [100] direction, and the H from dissociated hydroxyl interacts with surface bridging O, generating OH species. The adsorption energies are estimated to be 1.02 and 3.25 eV for (101) and (001) surfaces, respectively. The analysis of density of states not only suggests the bonds between CAA and TiO2 surfaces are formed but also indicates that CAA adsorptions on TiO2 (101) and (001) surfaces provide feasible mode for photo-induced electron injection through the interface between TiO2 and CAA. This is resulted from that, compared with the contribution of CAA orbitals in valence bands, the conduction bands which are mainly composed of Ti 3d orbitals have remarkable reduction of the component of CAA orbitals. (C) 2014 AIP Publishing LLC.
资助项目	National Natural Science Foundation of China[11164016] ; National Natural Science Foundation of China[11164015]
WOS研究方向	Chemistry ; Physics
语种	英语
出版者	AMER INST PHYSICS
WOS记录号	WOS:000346662700044
状态	已发表
内容类型	期刊论文
源URL	[http://119.78.100.223/handle/2XXMBERH/34226]
专题	理学院材料科学与工程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.Jilin Univ, State Key Lab Supramol Struct & Mat, Changchun 130012, Jilin, Peoples R China 2.Lanzhou Univ Technol, Sch Sci, Lanzhou 730050, Gansu, Peoples R China 3.Lanzhou Univ Technol, State Key Lab Adv Proc & Recycling Nonferrous Met, Lanzhou 730050, Gansu, 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	Ma, Jin-Gang,Zhang, Cai-Rong,Gong, Ji-Jun,et al. The adsorption of alpha-cyanoacrylic acid on anatase TiO2 (101) and (001) surfaces: A density functional theory study[J]. JOURNAL OF CHEMICAL PHYSICS,2014,141(23).
APA	Ma, Jin-Gang.,Zhang, Cai-Rong.,Gong, Ji-Jun.,Yang, Bing.,Zhang, Hai-Min.,...&Chen, Hong-Shan.(2014).The adsorption of alpha-cyanoacrylic acid on anatase TiO2 (101) and (001) surfaces: A density functional theory study.JOURNAL OF CHEMICAL PHYSICS,141(23).
MLA	Ma, Jin-Gang,et al."The adsorption of alpha-cyanoacrylic acid on anatase TiO2 (101) and (001) surfaces: A density functional theory study".JOURNAL OF CHEMICAL PHYSICS 141.23(2014).