Theoretical Study of Selectivity of Ethylene Hydroformylation on Rh(111) and Rh@Cu(111) Surfaces
文献类型：期刊论文
| 作者 | Ma Xiufang; Zhao Yonghui; Su Haiyan; Li Weixue |
| 刊名 | chinese journal of catalysis
 |
| 出版日期 | 2012-10-01 |
| 卷号 | 33期号:10页码:1706-1711 |
| 关键词 | hydroformylation rhodium copper alloy density functional theory |
| 英文摘要 | selectivity-determining steps for ethylene hydroformylation, i.e., ethyl hydrogenation versus co insertion on rh(111) and rh@cu(111) surfaces were investigated by density functional theory calculations. compared with the rh(111) surface, the rh@cu(111) surface decreases the hydrogenation barrier by 0.12 ev and more significantly the co insertion barrier by 0.78 ev due to the ensemble and ligand effects. this result indicates that rh@cu(111) alloy catalyst can improve the selectivity of the hydroformylation. key words: hydroformylation; rhodium; copper; alloy; density functional theory |
| WOS标题词 | science & technology ; physical sciences ; technology |
| 类目[WOS] | chemistry, applied ; chemistry, physical ; engineering, chemical |
| 研究领域[WOS] | chemistry ; engineering |
| 关键词[WOS] | total-energy calculations ; elastic band method ; ft-ir spectroscopy ; wave basis-set ; catalytic performance ; c2h4 hydrogenation ; pt/al2o3 catalyst ; saddle-points ; mechanism ; expansion |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000310037500013 |
| 公开日期 | 2015-11-17 |
| 源URL | [http://159.226.238.44/handle/321008/143138]  |
| 专题 | 大连化学物理研究所_中国科学院大连化学物理研究所 |
| 作者单位 | Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Liaoning, Peoples R China |
| 推荐引用方式 GB/T 7714 | Ma Xiufang,Zhao Yonghui,Su Haiyan,et al. Theoretical Study of Selectivity of Ethylene Hydroformylation on Rh(111) and Rh@Cu(111) Surfaces[J]. chinese journal of catalysis,2012,33(10):1706-1711. |
| APA | Ma Xiufang,Zhao Yonghui,Su Haiyan,&Li Weixue.(2012).Theoretical Study of Selectivity of Ethylene Hydroformylation on Rh(111) and Rh@Cu(111) Surfaces.chinese journal of catalysis,33(10),1706-1711. |
| MLA | Ma Xiufang,et al."Theoretical Study of Selectivity of Ethylene Hydroformylation on Rh(111) and Rh@Cu(111) Surfaces".chinese journal of catalysis 33.10(2012):1706-1711. |
入库方式： OAI收割
来源：大连化学物理研究所
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