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A First-Principles Study of Carbon-Oxygen Bond Scission in Multiatomic Molecules on Flat and Stepped Metal Surfaces
Zhao, Yong-Hui; Liu, Jin-Xun; Su, Hai-Yan; Sun, Keju; Li, Wei-Xue
关键词Adsorption Cobalt Density Functional Calculations Bond Energy Structure-activity Relationships
刊名CHEMCATCHEM
2014-06-01
DOI10.1002/cctc.201301114
6期:6页:1755-1762
收录类别SCI
文章类型Article
WOS标题词Science & Technology ; Physical Sciences
类目[WOS]Chemistry, Physical
研究领域[WOS]Chemistry
关键词[WOS]GENERALIZED GRADIENT APPROXIMATION ; MINIMUM ENERGY PATHS ; ELASTIC BAND METHOD ; CO DISSOCIATION ; DIATOMIC-MOLECULES ; TRANSITION-METALS ; SADDLE-POINTS ; ACTIVATION ; ADSORPTION ; RU(0001)
英文摘要Step sites over terrace sites have been suggested to be the active sites in many catalytic reactions particularly bond breaking of diatomic molecules. Aiming to provide insight into the role of step sites in multiatomic molecules bond breaking reactions and their dependence on catalysts, we present herein a systematic first-principles study of carbon-oxygen bond scission of diatomic CO and multiatomic HCO and CH3HCO on flat and stepped Co, Rh, and Ir surfaces. We find that multiatomic molecules exhibit distinct carbon-oxygen scission activity from diatomic molecules regardless of the metal catalysts (Co, Rh, and Ir) considered: compared to the huge enhancement of step sites for CO with a barrier 0.81-1.29 eV lower than that of flat surfaces, the role of step sites for CH3CHO is substantially weakened with a barrier 0.11-0.27 eV higher than that of flat surfaces. The reason for this is the change of adsorption configurations on flat surfaces and increase of Pauli repulsion on the congested stepped sites for the dissociation of multiatomic molecules.
语种英语
WOS记录号WOS:000337689900041
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文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/145492
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, Peoples R China
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GB/T 7714
Zhao, Yong-Hui,Liu, Jin-Xun,Su, Hai-Yan,et al. A First-Principles Study of Carbon-Oxygen Bond Scission in Multiatomic Molecules on Flat and Stepped Metal Surfaces[J]. CHEMCATCHEM,2014,6(6):1755-1762.
APA Zhao, Yong-Hui,Liu, Jin-Xun,Su, Hai-Yan,Sun, Keju,&Li, Wei-Xue.(2014).A First-Principles Study of Carbon-Oxygen Bond Scission in Multiatomic Molecules on Flat and Stepped Metal Surfaces.CHEMCATCHEM,6(6),1755-1762.
MLA Zhao, Yong-Hui,et al."A First-Principles Study of Carbon-Oxygen Bond Scission in Multiatomic Molecules on Flat and Stepped Metal Surfaces".CHEMCATCHEM 6.6(2014):1755-1762.
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