Anchor group influence on molecule-metal oxide interfaces:: Periodic hybrid DFT study of pyridine bound to TiO2 via carboxylic and phosphonic acid

被引：135

作者：

Nilsing, M

Persson, P

Ojamäe, L

机构：

[1] Linkoping Univ, IFM, Dept Chem, SE-58183 Linkoping, Sweden

[2] Uppsala Univ, Dept Quantum Chem, SE-75120 Uppsala, Sweden

来源：

CHEMICAL PHYSICS LETTERS | 2005年 / 415卷 / 4-6期

关键词：

D O I：

10.1016/j.cplett.2005.08.154

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：

Adsorption of pyridine to TiO2 anatase(101) surfaces via carboxylic acid and phosphonic acid anchor groups has been investigated using periodic DFT calculations. Stronger adsorption is observed for pyridine-4-phosphonic acid than for pyridine-4-carboxylic acid. Periodic molecular orbitals are visualized, and surface electron transfer properties are interpreted in terms of the orbital mixing. More pronounced electronic interactions of the pi* level with the TiO2 conduction band is observed for the pyridine-4-carboxylic acid than for the pyridine-4-phosphonic acid. This suggests that surface electron injection times via the carboxylic anchor group can be twice as fast as via the phosphonic anchor group. (c) 2005 Elsevier B.V. All rights reserved.

引用

页码：375 / 380

页数：6

共 35 条

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