Theoretical Studies on the Reaction Mechanism of Vapor-Phase methanol Photocatalytic Degradation | [Journal of Chemical Society of Pakistan • 2012]

Author(s):

1. Huimin Bi: Department of Chemistry, Handan College, Hebei Handan 056002, China

2. Fuying You: Department of Chemistry, Handan College, Hebei Handan 056002, China

3. Yan Liu: Department of Chemistry, Handan College, Hebei Handan 056002, China

4. Xingquan Chai: Department of Chemistry, Handan College, Hebei Handan 056002, China

5. Lingpeng Meng: Hebei Normal University, Shijiazhuang, Hebei Province 050091, China

Abstract:

The reaction mechanism of methanol photocatalytic degradation by nano-titanium dioxide (TiO2) have been studied at the B3LYP/6-311++G (2df, pd) level, and reaction channels have been found. The geometries of all compounds were optimized, the results indicate that the intermediate products are HCOOH and H2O, last products of reaction are CO2 and H2O. Intermediates, transition states and products were optimized and IRC calculations were carried out. The calculated results explain the conclusion of experiment successfully. From the view of bond length and analysis of energy, the changes of chemical bonds in the reactions are discussed, the potential energy of the reaction is low, which is helpful for the experiment of the methanol photocatalytic degradation over nano-TiO2.

Page(s): 1382-1387

DOI: DOI not available

Published: Journal: Journal of Chemical Society of Pakistan, Volume: 34, Issue: 6, Year: 2012

Keywords:

Keywords are not available for this article.

References:

References are not available for this document.

Citations

Citations are not available for this document.

Citations

Downloads

Views