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2010•International Journal of Quantum ChemistryRequires access

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

Xiu‐Juan Zou, Kai Ning Ding, Yong Fan Zhang, Jun Qian Li

Open publisher page 17 citations

Abstract

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

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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

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Available abstract

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

Key concepts: Acetonitrile, Adsorption, Chemistry, Decomposition, Electron transfer, Physical chemistry, Inorganic chemistry, Photochemistry

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