Periodic DFT study of the deep oxidation in the oxidative dehydrogenation of ethane over V2O5 (001)

doi:10.1016/S1872-2067(11)60523-8

Chinese Journal of Catalysis ›› 2013, Vol. 34 ›› Issue (5): 906-910.DOI: 10.1016/S1872-2067(11)60523-8

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Periodic DFT study of the deep oxidation in the oxidative dehydrogenation of ethane over V₂O₅ (001)

DAI Guoliang^a, LI Zhenhua^a, WANG Wenning^a, LIU Jing^b, FAN Kangnian ^a

a Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials, Department of Chemistry, Fudan University, Shanghai 200433;
b State Key Laboratory of Coal Combustion, Huazhong University of Science andTechnology, Wuhan 430074, Hubei, China

Received:2012-11-23 Revised:2013-05-20 Online:2013-05-06 Published:2013-05-06
Supported by:
This work was supported by the National Natural Science Foundations of China (20973041, 21273042, 21203135, and 51076055), Open Fund of State Key Laboratory of Coal Combustion (FSKLCC1114), National Basic Research Program of China (973 Program, 2009CB623506 and 2011CB808505).

Abstract

Abstract:

The mechanism of the deep oxidation in ethane oxidative dehydrogenation (ODH) over V₂O₅ (001) was investigated by periodic DFT. In ethane ODH over V₂O₅ (001), acetaldehyde formation is the main side reaction. Desorbed acetaldehyde can be further easily oxidized to acetic acid. However, before they can desorb from the surface, most of the acetaldehyde species are oxidized to CO_x. The oxidation product CO_x mainly comes from the oxidation of acetaldehyde.

Key words: Deep oxidation, Ethane, Oxidative dehydrogenation, Periodic density functional

DAI Guoliang, LI Zhenhua, WANG Wenning, LIU Jing, FAN Kangnian. Periodic DFT study of the deep oxidation in the oxidative dehydrogenation of ethane over V₂O₅ (001)[J]. Chinese Journal of Catalysis, 2013, 34(5): 906-910.

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URL: https://www.cjcatal.com/EN/10.1016/S1872-2067(11)60523-8

https://www.cjcatal.com/EN/Y2013/V34/I5/906

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Periodic DFT study of the deep oxidation in the oxidative dehydrogenation of ethane over V₂O₅ (001)

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