| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 60160 | Chinese Journal of Catalysis | 2013 | 5 Pages |
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.
摘要采用周期密度泛函理论研究了V2O5 (001)表面乙烷深度氧化过程. 结果表明, 乙醛是主要的副产物, 且脱附态的乙醛能很容易被氧化成乙酸, 但多数乙醛在从表面脱附前已被氧化成COx. 显然, 在乙烷氧化脱氢反应的最终产物COx主要来源于乙醛.
Graphical AbstractIn ethane ODH over V2O5 (001), acetaldehyde formation is the main side reaction, and it can be further easily oxidized to acetic acid. COx mainly comes from the oxidation of acetaldehyde.Figure optionsDownload full-size imageDownload as PowerPoint slide
