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

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.