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题名: A First-Principles Study of Carbon-Oxygen Bond Scission in Multiatomic Molecules on Flat and Stepped Metal Surfaces
作者: Zhao, Yong-Hui1;  Liu, Jin-Xun1;  Su, Hai-Yan1;  Sun, Keju1;  Li, Wei-Xue1
关键词: adsorption ;  cobalt ;  density functional calculations ;  bond energy ;  structure-activity relationships
刊名: CHEMCATCHEM
发表日期: 2014-06-01
DOI: 10.1002/cctc.201301114
卷: 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
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.
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)
语种: 英语
WOS记录号: WOS:000337689900041
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/145492
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, Peoples R China

Recommended Citation:
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.
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