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题名: Structure sensitivity of CO methanation on Co (0001), (10-12) and (11-20) surfaces: Density functional theory calculations
作者: Liu, Jin-Xun1;  Su, Hai-Yan1;  Li, Wei-Xue1
关键词: Methanation ;  CO activation ;  Structure sensitivity ;  DFT ;  Rate limiting step
刊名: CATALYSIS TODAY
发表日期: 2013-10-15
DOI: 10.1016/j.cattod.2013.04.024
卷: 215, 页:36-42
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: Density functional theory (DFT) calculations have been carried out to investigate the structural sensitivity of the elementary processes in CO methanation at low coverage of 0.25 ML, including CO dissociation via either direct or H-assisted path and CHx (x = 0-3) hydrogenation, on Co (0 0 0 1), (1 0(-)1 2) and (1 1(-)2 0) surfaces. CO direct dissociation was found to be structurally most sensitive, whereas CHx hydrogenation is structurally least sensitive. Specifically, the barrier of CO direct dissociation, H-assisted dissociation and CHx hydrogenation on different surfaces varies in range of 1.12, 0.54 and 0.34 eV, respectively. Regardless of Co surfaces considered, the CO activation is the rate-limiting step of methanation reactions, which would proceed through the H-assisted pathway on Co (0 0 0 1), whereas through both direct and H-assisted pathways on more active Co (1 0(-)1 2) and (1 1(-)2 0) surfaces. The structure sensitivity of CO activation leads to methanation reaction structural sensitive. (C) 2013 Elsevier B.V. All rights reserved.
关键词[WOS]: FISCHER-TROPSCH SYNTHESIS ;  AUGMENTED-WAVE METHOD ;  CARBON-MONOXIDE ;  SINGLE-CRYSTALS ;  METAL-SURFACES ;  DISSOCIATION ;  CATALYSTS ;  COBALT ;  ACTIVATION ;  CO(0001)
语种: 英语
WOS记录号: WOS:000324155800008
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/137719
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:
Liu, Jin-Xun,Su, Hai-Yan,Li, Wei-Xue. Structure sensitivity of CO methanation on Co (0001), (10-12) and (11-20) surfaces: Density functional theory calculations[J]. CATALYSIS TODAY,2013,215:36-42.
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