Electronic structure of acetonitrile adsorbed on the anatase TiO2 (101) surface

被引：11
|
作者：
Sumita, Masato [1 ,2 ]
Sodeyama, Keitaro [1 ]
Jono, Ryota [3 ]
Han, Liyuan [2 ,4 ]
Tateyama, Yoshitaka [1 ,2 ,5 ,6 ]
机构：
[1] NIMS, Int Ctr Mat Nanoarchitecton MANA, Tsukuba, Ibaraki 3050044, Japan
[2] Japan Sci & Technol Agcy JST, CREST, Kawaguchi, Saitama 3330012, Japan
[3] Univ Tokyo, Sch Engn, Bunkyo Ku, Tokyo 1138656, Japan
[4] NIMS, Photovolta Mat Unit, Tsukuba, Ibaraki 3050047, Japan
[5] JST, PRESTO, Kawaguchi, Saitama 3330012, Japan
[6] Kyoto Univ, Unit Elements Strategy Initiat Catalysts & Batter, Katsura, Kyoto 6158510, Japan
来源：
CHEMICAL PHYSICS LETTERS | 2013年 / 556卷
关键词：
DYE-SENSITIZED TIO2; SOLAR-CELLS; FILMS; INJECTION; DFT;
D O I：
10.1016/j.cplett.2012.11.060
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
We have investigated detailed electronic states of acetonitrile (MeCN) molecule adsorption on the anatase (101) TiO2 surface by using the density functional theory with a hybrid exchange correlation functional for deeper understanding of dye-sensitized solar cells interfaces. Our analysis indicates that the 7a(1) orbital of MeCN hybridizes with the non-bonding orbitals of threefold coordinated oxygen (O-3C) on the surface, not directly to the fivefold coordinated Ti (Ti-5C). This mechanism accounts for the stable adsorption geometry of MeCN and the coverage of MeCN molecules on the surface. (C) 2012 Elsevier B. V. All rights reserved.
引用
收藏
页码：225 / 229
页数：5
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