| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5384776 | Chemical Physics Letters | 2011 | 8 Pages |
Abstract
⺠Using hybrid density functional UB3LYP method to investigate the detailed PESs of dehydrogenation reactions of ethane with Pt+. ⺠Various possible mechanisms for single and twofold dehydrogenation processes have been put forth. ⺠UB3LYP calculations reveal that the reaction of single and double dehydrogenation of ethane by Pt+ are exothermic processes with low barriers for rate-determining steps, which gives good agreement with relevant experimental results.
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Authors
Peng Ye, Q. Ye, Ganbing Zhang, Zexing Cao,