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Theoretical Insights and the Corresponding Construction of Supported Metal Catalysts for Highly Selective CO2 to CO Conversion
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
2017-07-01
DOI10.1021/acscatal.7b00903
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
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
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.
语种英语
WOS记录号WOS:000405360800050
引用统计
被引频次:5[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/149938
专题中国科学院大连化学物理研究所
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
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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.
APA Chen, Xiaodong.,Su, Xiong.,Su, Hai-Yan.,Liu, Xiaoyan.,Miao, Shu.,...&Zhang, Tao.(2017).Theoretical Insights and the Corresponding Construction of Supported Metal Catalysts for Highly Selective CO2 to CO Conversion.ACS CATALYSIS,7(7),4613-4620.
MLA Chen, Xiaodong,et al."Theoretical Insights and the Corresponding Construction of Supported Metal Catalysts for Highly Selective CO2 to CO Conversion".ACS CATALYSIS 7.7(2017):4613-4620.
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