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题名: First-principles study of structure sensitivity of chain growth and selectivity in Fischer-Tropsch synthesis using HCP cobalt catalysts
作者: Su, Hai-Yan1;  Zhao, Yonghui2;  Liu, Jin-Xun1;  Sun, Keju3;  Li, Wei-Xue1, 4
刊名: CATALYSIS SCIENCE & TECHNOLOGY
发表日期: 2017-07-21
DOI: 10.1039/c7cy00706j
卷: 7, 期:14, 页:2967-2977
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: Structure sensitivity on chain growth and selectivity in cobalt catalyzed Fischer-Tropsch synthesis (FTS) were studied by density functional theory (DFT) calculations. It is found that at a lower CO coverage, chain growth tends to proceed via a CO insertion mechanism on close-packed Co (0001) and stepped Co, with CH4 as the main product. However, a carbide mechanism is preferable on more open Co (1011) accompanied with higher selectivity to C-2 hydrocarbons than CH4. The origin is identified from the structure sensitive adsorption of the key intermediates, specifically the least "saturated" C/CH species, which exhibit a relatively strong dependence on the structure evolution. With increasing CO coverage, the CO insertion mechanism becomes more favorable, and both FTS activity and C-2 hydrocarbon selectivity increase on Co (0001). This work highlights the intrinsic structure and coverage effects, achieving fundamental insight that can potentially be used to design and develop improved catalysts for FTS and other important reactions in syngas conversion.
关键词[WOS]: DENSITY-FUNCTIONAL THEORY ;  PARTICLE-SIZE ;  CO HYDROGENATION ;  ABSORPTION SPECTROSCOPY ;  REACTION-MECHANISM ;  CARBON-MONOXIDE ;  BOND SCISSION ;  DISSOCIATION ;  SURFACES ;  CO(0001)
语种: 英语
WOS记录号: WOS:000405806900007
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/152024
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, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
2.Chinese Acad Sci, Shanghai Adv Res Inst, CAS Key Lab Low Carbon Convers Sci & Engn, Shanghai 201203, Peoples R China
3.Yanshan Univ, Coll Environm & Chem Engn, Key Lab Appl Chem, Qinhuangdao 066004, Peoples R China
4.Univ Sci & Technol China, CAS Ctr Excellence Nanosci, Hefei Natl Lab Phys Sci Microscale, Dept Chem Phys,Coll Chem & Mat Sci,iChEM, Hefei 230026, Peoples R China

Recommended Citation:
Su, Hai-Yan,Zhao, Yonghui,Liu, Jin-Xun,et al. First-principles study of structure sensitivity of chain growth and selectivity in Fischer-Tropsch synthesis using HCP cobalt catalysts[J]. CATALYSIS SCIENCE & TECHNOLOGY,2017,7(14):2967-2977.
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