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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
KeywordCo2 Conversion Rwgs Reaction Supported Metal Catalysts Theoretical Insights Selectivity
Source PublicationACS CATALYSIS
2017-07-01
DOI10.1021/acscatal.7b00903
Volume7Issue:7Pages:4613-4620
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Physical
WOS Research AreaChemistry
WOS KeywordWATER-GAS SHIFT ; HETEROGENEOUS CATALYSIS ; PRODUCT SELECTIVITY ; METHANOL SYNTHESIS ; PT/TIO2 CATALYSTS ; CARBON-MONOXIDE ; GENERAL TRENDS ; ACTIVE-SITE ; PLANE-WAVE ; REDUCTION
AbstractExploration 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.
Language英语
WOS IDWOS:000405360800050
Citation statistics
Cited Times:12[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/149838
Collection中国科学院大连化学物理研究所
Affiliation1.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
GB/T 7714
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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