| Автор | Yu-Jun Zhao |
| Автор | S Bao |
| Автор | Pei-Lin Cao |
| Дата выпуска | 1997-11-03 |
| dc.description | Acetylene is an important intermediate product of ethylene decomposition on transition metals. The adsorption of acetylene on the Ni(111) surface is investigated by theoretical calculation, as well as its migration pathway from the aligned bridge site, the favourite adsorption site for ethylene, to the cross-bridge site. Acetylene is preferably adsorbed in the cross-bridge site on Ni(111). The C - C bond length of is stretched by 20% compared with that of the gas phase, which is in good agreement with the previous SEM PhD results, and the corresponding bond order is much less than that of the gas phase. After studying several reaction pathways of on Ni(111), we find that acetylene, as the product of dehydrogenated ethylene, will migrate from the aligned bridge site to the cross-bridge site with a very small energy barrier, 0.02 eV. The favourite pathway of the migration is a translation to the nearest cross-bridge site, with a rotation through simultaneously. |
| Формат | application.pdf |
| Издатель | Institute of Physics Publishing |
| Название | The adsorption and reaction pathway of dehydrogenated ethylene on Ni(111): a theoretical study |
| Тип | paper |
| DOI | 10.1088/0953-8984/9/44/007 |
| Electronic ISSN | 1361-648X |
| Print ISSN | 0953-8984 |
| Журнал | Journal of Physics: Condensed Matter |
| Том | 9 |
| Первая страница | 9507 |
| Последняя страница | 9515 |
| Аффилиация | Yu-Jun Zhao; Department of Physics, Zhejiang University, Hangzhou 310027, People's Republic of China; China Centre of Advanced Science and Technology (World Laboratory), PO Box 8730, Beijing 100080, People's Republic of China |
| Аффилиация | S Bao; Department of Physics, Zhejiang University, Hangzhou 310027, People's Republic of China; China Centre of Advanced Science and Technology (World Laboratory), PO Box 8730, Beijing 100080, People's Republic of China |
| Аффилиация | Pei-Lin Cao; Department of Physics, Zhejiang University, Hangzhou 310027, People's Republic of China; China Centre of Advanced Science and Technology (World Laboratory), PO Box 8730, Beijing 100080, People's Republic of China |
| Выпуск | 44 |
