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题名: Catalytic ativities of single-atom catalysts for CO oxidation: Pti/FeOx vs. Fe-1/FeOx
作者: Liang, Jinxia1, 2, 3;  Yang, Xiaofeng4;  Xu, Congqiao2, 3;  Zhang, Tao4;  Li, Jun2, 3
关键词: Single-atom catalyst ;  FeOx substrate ;  Density functional theory ;  Heterogeneous catalysis ;  CO oxidation
刊名: CHINESE JOURNAL OF CATALYSIS
发表日期: 2017-09-01
DOI: 10.1016/S1872-2067(17)62879-1
卷: 38, 期:9, 页:1566-1573
收录类别: SCI ;  ISTP
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences ;  Technology
类目[WOS]: Chemistry, Applied ;  Chemistry, Physical ;  Engineering, Chemical
研究领域[WOS]: Chemistry ;  Engineering
英文摘要: An FeOx-based Pt single-atom catalyst (SAC), Pti/FeOx has stimulated significant recent interest owing to its extraordinary activity toward CO oxidation. The concept of SAC has also been successfully extended to other FeOx, supported transition metal systems both experimentally and theoretically. However, the FeOx substrate itself (denoted by Fei/FeOx following the same nomenclature of Pt-1/FeOx) as a typical transition metal oxide possesses a very low catalytic activity toward CO oxidation, although it can be viewed as Fe-1/FeOx SAC. Here, to understand the catalytic mechanism of FeOx-based SACs for CO oxidation, we have performed density functional theory calculations on Pt-1/FeOx and Fe-1/FeOx for CO oxidation to address the differences between these two SACs in terms of the catalytic mechanism of CO oxidation and the chemical behavior of the catalysts. Our calculation results indicated that the catalytic cycle of Fei/FeOx is much more difficult to accomplish than that of SAC Pt-1/FeO, because of a high activation barrier (1.09 eV) for regeneration of the oxygen vacancy formed when the second CO2 molecule desorbs from the surface. Moreover, density of states and Bader charge analysis revealed differences in the catalytic performance for CO oxidation by the SACs Fe-1/FeOx and Pt-1/FeOx,. This work provides insights into the fundamental interactions between the single-atom Pt-1 and FeOx substrate, and the exceptional catalytic performance of this system for CO oxidation. (C) 2017, Dalian Institute of Chemical Physics, Chinese Academy of Sciences.
关键词[WOS]: GAS SHIFT REACTION ;  AUGMENTED-WAVE METHOD ;  LOW-TEMPERATURE ;  SUPPORTED SINGLE ;  METAL ;  GOLD ;  SURFACE ;  REDUCTION ;  PD ;  PERFORMANCE
语种: 英语
WOS记录号: WOS:000411423600016
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/150118
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.Guizhou Educ Univ, Guizhou Synerget Innovat Ctr Sci Big Data Adv Mfg, Guizhou Prov Key Lab Computat Nanomat Sci, Guiyang 550018, Guizhou, Peoples R China
2.Tsinghua Univ, Minist Educ, Dept Chem, Beijing 100084, Peoples R China
3.Tsinghua Univ, Minist Educ, Key Lab Organ Optoelect & Mol Engn, Beijing 100084, Peoples R China
4.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Liaoning, Peoples R China

Recommended Citation:
Liang, Jinxia,Yang, Xiaofeng,Xu, Congqiao,et al. Catalytic ativities of single-atom catalysts for CO oxidation: Pti/FeOx vs. Fe-1/FeOx[J]. CHINESE JOURNAL OF CATALYSIS,2017,38(9):1566-1573.
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