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题名: Theoretical Study of Selectivity of Ethylene Hydroformylation on Rh(111) and Rh@Cu(111) Surfaces
作者: Ma Xiufang1;  Zhao Yonghui1;  Su Haiyan1;  Li Weixue1
关键词: hydroformylation ;  rhodium ;  copper ;  alloy ;  density functional theory
刊名: CHINESE JOURNAL OF CATALYSIS
发表日期: 2012-10-01
DOI: 10.3724/SP.J.1088.2012.20617
卷: 33, 期:10, 页:1706-1711
收录类别: SCI
文章类型: Article
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
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
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
语种: 英语
WOS记录号: WOS:000310037500013
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/143138
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Liaoning, Peoples R China

Recommended Citation:
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.
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