Journal
CHINESE JOURNAL OF CATALYSIS
Volume 34, Issue 5, Pages 906-910Publisher
SCIENCE PRESS
DOI: 10.1016/S1872-2067(11)60523-8
Keywords
Deep oxidation; Ethane; Oxidative dehydrogenation; Periodic density functional
Funding
- National Natural Science Foundations of China [20973041, 21273042, 21203135, 51076055]
- Open Fund of State Key Laboratory of Coal Combustion [FSKLCC1114]
- National Basic Research Program of China (973 Program) [2009CB623506, 2011CB808505]
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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 COx. The oxidation product COx mainly comes from the oxidation of acetaldehyde. (C) 2013, Dalian Institute of Chemical Physics, Chinese Academy of Sciences. Published by Elsevier B.V. All rights reserved.
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