A DFT study of acetonitrile adsorption and decomposition on the TiO2 (110) surface

Abstract The adsorption and decomposition of acetonitrile on the TiO2 (110) surface have been investigated with first principles calculations. Our results reveal that both CN and CC 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 TiO2 (110) surface is also investigated, and the result shows that acetonitrile can decompose into CH3 and CN fragments and form OCH3 and NCO groups on the TiO2 (110) surface, which consists with the experimental results. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011