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Structure sensitivity of CO methanation on Co (0001), (10-12) and (11-20) surfaces: Density functional theory calculations
Liu, Jin-Xun; Su, Hai-Yan; Li, Wei-Xue
关键词Methanation Co Activation Structure Sensitivity Dft Rate Limiting Step
刊名CATALYSIS TODAY
2013-10-15
DOI10.1016/j.cattod.2013.04.024
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
关键词[WOS]FISCHER-TROPSCH SYNTHESIS ; AUGMENTED-WAVE METHOD ; CARBON-MONOXIDE ; SINGLE-CRYSTALS ; METAL-SURFACES ; DISSOCIATION ; CATALYSTS ; COBALT ; ACTIVATION ; CO(0001)
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.
语种英语
WOS记录号WOS:000324155800008
引用统计
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/137719
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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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.
APA Liu, Jin-Xun,Su, Hai-Yan,&Li, Wei-Xue.(2013).Structure sensitivity of CO methanation on Co (0001), (10-12) and (11-20) surfaces: Density functional theory calculations.CATALYSIS TODAY,215,36-42.
MLA Liu, Jin-Xun,et al."Structure sensitivity of CO methanation on Co (0001), (10-12) and (11-20) surfaces: Density functional theory calculations".CATALYSIS TODAY 215(2013):36-42.
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