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Theoretical Study of Selectivity of Ethylene Hydroformylation on Rh(111) and Rh@Cu(111) Surfaces
Ma Xiufang; Zhao Yonghui; Su Haiyan; Li Weixue
关键词Hydroformylation Rhodium Copper Alloy Density Functional Theory
刊名CHINESE JOURNAL OF CATALYSIS
2012-10-01
DOI10.3724/SP.J.1088.2012.20617
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
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
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
语种英语
WOS记录号WOS:000310037500013
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被引频次:2[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/143138
专题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
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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.
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