Copyright (c) 2013 AJC
This work is licensed under a Creative Commons Attribution 4.0 International License.
Theoretical Studies on the Reaction Mechanism of Photocatalytic Degradation of Ethylene in Gas Phase Over TiO2
Corresponding Author(s) : Hui Min Bi
Asian Journal of Chemistry,
Vol. 25 No. 4 (2013): Vol 25 Issue 4
Abstract
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.
Keywords
Download Citation
Endnote/Zotero/Mendeley (RIS)BibTeX
- Y. Chen, F.M. Qi, C. Yang, W.C. Ye and C.M. Wang, Acta Chim. Sinica, 67, 671 (2009).
- I. Mora-Sero, T.L. Villarreal and J. Bisquert, J. Phys. Chem. B, 109, 3371 (2005).
- B. Dindar and O. Seven, Asian J. Chem., 21, 2270 (2009).
- C.Y. Li, Y.N. Shen, M.L. Jia, S.S. Sheng, M.O. Adebajo and H.Y. Zhu, Catal. Commun., 9, 355 (2008).
- Y.W. Lu, C.F. Ma and G.D. Xia, Acta Energiae Solaris Sin., 25, 542 (2004).
- L.Y. Lin, C. Hu, Z.Y. Wang and Z.P. Hao, Huan Jing Ke Xue, 25, 105 (2004) (In Chinese).
- G.C. Xiao, W.S. Lu, D.Z. Li, X.Z. Fu and X.X. Wang, Chin. J. Inorg. Chem., 21, 551 (2005).
- Y.L. Huang, D.Z. Li, X.Z. Fu and X.X. Wang, Chin. J. Inorg. Chem., 20, 868 (2004).
- Z. Zainal, C.Y. Lee, M.Z. Hussein, A. Kassim and N.Z. Yusof, Asian J. Chem., 17, 1717 (2005).
- Y.L. Wang, J. Wang, Q.X. Wu, S. Tan, H.J. Guo, M.H. Wu and Z. Jiao, Asian J. Chem., 23, 2841 (2011).
- G.L. Dai, Z.Z. Yan, J.Y. Wu, C.-F. Wang, H. Chen and A.-G. Zhong, Asian J. Chem., 23, 3887 (2011).
- H.M. Bi, P.T. Xie, Y. Liu, F.Y. You and J.P. Hu, J. Mol. Sci., 26, 410 (2010)
References
Y. Chen, F.M. Qi, C. Yang, W.C. Ye and C.M. Wang, Acta Chim. Sinica, 67, 671 (2009).
I. Mora-Sero, T.L. Villarreal and J. Bisquert, J. Phys. Chem. B, 109, 3371 (2005).
B. Dindar and O. Seven, Asian J. Chem., 21, 2270 (2009).
C.Y. Li, Y.N. Shen, M.L. Jia, S.S. Sheng, M.O. Adebajo and H.Y. Zhu, Catal. Commun., 9, 355 (2008).
Y.W. Lu, C.F. Ma and G.D. Xia, Acta Energiae Solaris Sin., 25, 542 (2004).
L.Y. Lin, C. Hu, Z.Y. Wang and Z.P. Hao, Huan Jing Ke Xue, 25, 105 (2004) (In Chinese).
G.C. Xiao, W.S. Lu, D.Z. Li, X.Z. Fu and X.X. Wang, Chin. J. Inorg. Chem., 21, 551 (2005).
Y.L. Huang, D.Z. Li, X.Z. Fu and X.X. Wang, Chin. J. Inorg. Chem., 20, 868 (2004).
Z. Zainal, C.Y. Lee, M.Z. Hussein, A. Kassim and N.Z. Yusof, Asian J. Chem., 17, 1717 (2005).
Y.L. Wang, J. Wang, Q.X. Wu, S. Tan, H.J. Guo, M.H. Wu and Z. Jiao, Asian J. Chem., 23, 2841 (2011).
G.L. Dai, Z.Z. Yan, J.Y. Wu, C.-F. Wang, H. Chen and A.-G. Zhong, Asian J. Chem., 23, 3887 (2011).
H.M. Bi, P.T. Xie, Y. Liu, F.Y. You and J.P. Hu, J. Mol. Sci., 26, 410 (2010)