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题名: Theoretical Insights and the Corresponding Construction of Supported Metal Catalysts for Highly Selective CO2 to CO Conversion
作者: Chen, Xiaodong1, 2;  Su, Xiong1;  Su, Hai-Yan3;  Liu, Xiaoyan1;  Miao, Shu1;  Zhao, Yonghui3;  Sun, Keju4;  Huang, Yanqiang1, 5;  Zhang, Tao1, 5
关键词: CO2 conversion ;  RWGS reaction ;  supported metal catalysts ;  theoretical insights ;  selectivity
刊名: ACS CATALYSIS
发表日期: 2017-07-01
DOI: 10.1021/acscatal.7b00903
卷: 7, 期:7, 页:4613-4620
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: Exploration of highly selective catalysts for the reverse water-gas shift reaction, which can serve as a pivotal stage of transitioning abundant CO2 resources into chemicals or fuels, still remains a great challenge. Here, we offer a guideline about this matter on the basis of exploration of the evolution of the main intermediates during CO2 hydrogenation over a library of supported metal catalysts with density functional calculations. We identified that a high selectivity toward this reaction was correlated with the energy difference between the dissociation barrier and the desorption energy of metal carbonyls over supported metal catalysts. Generally, decreasing the coordination number of metal sites to single-atom or moving supported metals to the lower right corner in the transition-metal series hindered the carbonyl dissociation but improved CO desorption, giving rise to increased CO selectivity. Furthermore, the above strategies were truly confirmed by measuring the catalytic performance that occurred on the real synthetic catalysts.
关键词[WOS]: WATER-GAS SHIFT ;  HETEROGENEOUS CATALYSIS ;  PRODUCT SELECTIVITY ;  METHANOL SYNTHESIS ;  PT/TIO2 CATALYSTS ;  CARBON-MONOXIDE ;  GENERAL TRENDS ;  ACTIVE-SITE ;  PLANE-WAVE ;  REDUCTION
语种: 英语
WOS记录号: WOS:000405360800050
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/149938
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, 457 Zhongshan Rd, Dalian 116023, Peoples R China
2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
3.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, 457 Zhongshan Rd, Dalian 116023, Peoples R China
4.Yanshan Univ, Key Lab Appl Chem, Coll Environm & Chem Engn, Yanshan 066004, Hebei, Peoples R China
5.Chinese Acad Sci, Dalian Inst Chem Phys, iChEM Collaborat Innovat Ctr Chem Energy Mat, Dalian 116023, Peoples R China

Recommended Citation:
Chen, Xiaodong,Su, Xiong,Su, Hai-Yan,et al. Theoretical Insights and the Corresponding Construction of Supported Metal Catalysts for Highly Selective CO2 to CO Conversion[J]. ACS CATALYSIS,2017,7(7):4613-4620.
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