US EPA

1589201 

Journal Article 

Theoretical Studies on the Reaction Mechanism of Photocatalytic Degradation of Ethylene in Gas Phase Over TiO2 

Bi, H; Hu, J; Xie, P; Chai, XQ; Liu, Yan; You, FuY 

2013 

Yes 

Asian Journal of Chemistry
ISSN: 0970-7077
EISSN: 0975-427X 

25 

4 

1800-1802 

WOS:000312621500009 

The reaction mechanism of photocatalytic degradation of
ethylene in gas phase over titanium dioxide (TiO2) was investigated by using B3LYP methods with
the 6-311G basis sets and reaction channels were found. Geometries of the reactants predicted
that the intermediates with the structure of hydrogen bonds, last products of reaction is CO2 and
H2O. Intermediates and products were optimized and frequency were carried out. The calculated
results successfully explained the conclusion of Huang Yali's experimental study. From the view
of energy analysis, the reaction is a process to reduce energy, the reaction can be carried out
under mild conditions from the theoretical studies. This will be helpful for the experimental
research of the photocatalytic degradation of ethylene in gas phase. 

Ethylene; Reaction mechanism; Gas photocatalytic reaction; Degradation