Premium
A DFT study of acetonitrile adsorption and decomposition on the TiO 2 (110) surface
Author(s) -
Zou XiuJuan,
Ding Kai Ning,
Zhang Yong Fan,
Li Jun Qian
Publication year - 2011
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.22454
Subject(s) - acetonitrile , adsorption , chemistry , decomposition , electron transfer , inorganic chemistry , photochemistry , computational chemistry , organic chemistry
The adsorption and decomposition of acetonitrile on the TiO 2 (110) surface have been investigated with first principles calculations. Our results reveal that both CN and CC bonds of acetonitrile become weakened after adsorption. Acetonitrile behaves as an electron donor, and electrons transfer from acetonitrile to substrate is obvious. The reaction mechanism of further decomposition of acetonitrile on TiO 2 (110) surface is also investigated, and the result shows that acetonitrile can decompose into CH 3 and CN fragments and form OCH 3 and NCO groups on the TiO 2 (110) surface, which consists with the experimental results. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011