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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
KeywordMethanation Co Activation Structure Sensitivity Dft Rate Limiting Step
Source PublicationCATALYSIS TODAY
2013-10-15
DOI10.1016/j.cattod.2013.04.024
Volume215Pages:36-42
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences ; Technology
WOS SubjectChemistry, Applied ; Chemistry, Physical ; Engineering, Chemical
WOS Research AreaChemistry ; Engineering
WOS KeywordFISCHER-TROPSCH SYNTHESIS ; AUGMENTED-WAVE METHOD ; CARBON-MONOXIDE ; SINGLE-CRYSTALS ; METAL-SURFACES ; DISSOCIATION ; CATALYSTS ; COBALT ; ACTIVATION ; CO(0001)
AbstractDensity 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.
Language英语
WOS IDWOS:000324155800008
Citation statistics
Cited Times:35[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/137719
Collection中国科学院大连化学物理研究所
AffiliationChinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Peoples R China
Recommended Citation
GB/T 7714
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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