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

页码：225 / 229

页数：5

共 50 条

[31] ELECTRONIC-STRUCTURE OF ANATASE TIO2 OXIDE
SANJINES, R
TANG, H
BERGER, H
GOZZO, F
MARGARITONDO, G
LEVY, F
JOURNAL OF APPLIED PHYSICS, 1994, 75 (06) : 2945 - 2951
[32] Elucidating NOx Surface Chemistry at the Anatase (101) Surface in TiO2 Nanoparticles
Mino, Lorenzo
Cazzaniga, Marco
Moriggi, Francesco
Ceotto, Michele
JOURNAL OF PHYSICAL CHEMISTRY C, 2022, 127 (01): : 437 - 449
[33] (Sub)Surface Mobility of Oxygen Vacancies at the TiO2 Anatase (101) Surface
Scheiber, Philipp
Fidler, Martin
Dulub, Olga
Schmid, Michael
Diebold, Ulrike
Hou, Weiyi
Aschauer, Ulrich
Selloni, Annabella
PHYSICAL REVIEW LETTERS, 2012, 109 (13)
[34] Adatom surface diffusion of catalytic metals on the anatase TiO2(101) surface
Alghannam, Afnan
Muhich, Christopher L.
Musgrave, Charles B.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2017, 19 (06) : 4541 - 4552
[35] The Fate of the Formic Acid Proton on the Anatase TiO2(101) Surface
Fallacara, Erika
Finocchi, Fabio
Cazzaniga, Marco
Chenot, Stephane
Stankic, Slavica
Ceotto, Michele
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2024, 63 (48)
[36] A Multitechnique Study of CO Adsorption on the TiO2 Anatase (101) Surface
Setvin, Martin
Buchholz, Maria
Hou, Weiyi
Zhang, Cui
Stoeger, Bernhard
Hulva, Jan
Simschitz, Thomas
Shi, Xiao
Pavelec, Jiri
Parkinson, Gareth S.
Xu, Mingchun
Wang, Yuemin
Schmid, Michael
Woell, Christof
Selloni, Annabella
Diebold, Ulrike
JOURNAL OF PHYSICAL CHEMISTRY C, 2015, 119 (36): : 21044 - 21052
[37] First-principle calculations on the geometry and relaxation structure of anatase TiO2 (101) surface
Ma Xin-Guo
Tang Chao-Qun
Huang Jin-Qiu
Hu Ban-Feng
Xue Xia
Zhou Wen-Bin
ACTA PHYSICA SINICA, 2006, 55 (08) : 4208 - 4213
[38] Structural study of TiO2 nanotube based to the (101) anatase surface
Dargouthi, Sarra
Minot, Christian
Tangour, Bahoueddine
SUPERLATTICES AND MICROSTRUCTURES, 2017, 102 : 307 - 313
[39] Scanning tunneling microscopy investigation of the TiO2 anatase (101) surface
Hebenstreit, W
Ruzycki, N
Herman, GS
Gao, Y
Diebold, U
PHYSICAL REVIEW B, 2000, 62 (24) : R16334 - R16336
[40] Ab initio study of electronic and optical properties of Fe doped anatase TiO2 (101) surface
Toprek, Dragan
Koteski, Vasil
Belosevic-Cavor, Jelena
Ivanovski, Valentin
Umicevic, Ana
COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2017, 1120 : 17 - 23

← 1 2 3 4 5 →