A systematic theoretical study on FeOx-supported single-atom catalysts: M-1/FeOx for CO oxidation

doi:10.1007/s12274-017-1775-0

	A systematic theoretical study on FeOx-supported single-atom catalysts: M-1/FeOx for CO oxidation
	Liang, Jinxia 1,2,3,4; Yu, Qi 2; Yang, Xiaofeng 5; Zhang, Tao 5; Li, Jun 3,4
刊名	NANO RESEARCH
	2018-03-01
卷号	11 期号:3 页码:1599-1611
关键词	Single-atom Catalyst M-1/feox Density Functional Theory Heterogeneous Catalysis
ISSN号	1998-0124
DOI	10.1007/s12274-017-1775-0
文献子类	Article
英文摘要	A single-atom catalyst (SAC) that was first proposed by us in 2011 has aroused significant recent interest. Among the various SACs, FeOx-based ones including Pt-1/FeOx , Ir-1/FeOx , Au-1/FeOx , Ni-1/FeOx , and Fe-1/FeOx have been investigated either experimentally or theoretically for CO oxidation. However, a systematic study of FeOx-based SACs has not been conducted. For a comprehensive understanding of FeOx-supported single-metal-atom catalysts, extensive density functional theory calculations were carried out on the activities and catalytic mechanisms of SACs with the 3d, 4d, and 5d metals of group VIII to IB, i.e., M-1/FeOx (M = Fe, Co, Ni, Cu; Ru, Rh, Pd, Ag; Os, Ir, Pt, Au) for CO oxidation. Remarkably, a new noble metal SAC, Pd-1/FeOx , with high activity in CO oxidation was found and is predicted to be even better than the previously reported Pt-1/FeOx and Ni-1/FeOx . In comparison, other M-1/FeOx SACs (M = Fe, Co, Cu; Ru, Rh, Ag; Os, Ir, Au) showed only low activities in CO oxidation. Moreover, the adsorption strength of CO on the single-atom active sites was found to be the key in determining the catalytic activity of these SACs for CO oxidation, because it governs the recoverability of oxygen vacancies on their surfaces in the formation of a second CO2 during CO oxidation. Our systematic studies of FeOx-supported SACs will help in understanding the fundamental mechanisms of the interactions between singly dispersed surface metal atoms and FeOx substrate and in designing highly active FeOx-supported SACs.
WOS关键词	GAS SHIFT REACTION ; INITIO MOLECULAR-DYNAMICS ; AUGMENTED-WAVE METHOD ; LOW-TEMPERATURE ; CHEMOSELECTIVE HYDROGENATION ; DEPOSITION PRECIPITATION ; HETEROGENEOUS CATALYSIS ; OXYGEN REDUCTION ; GOLD CATALYSTS ; METAL
WOS研究方向	Chemistry ; Science & Technology - Other Topics ; Materials Science ; Physics
语种	英语
出版者	TSINGHUA UNIV PRESS
WOS记录号	WOS:000424049300038
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/168574]
专题	大连化学物理研究所_中国科学院大连化学物理研究所
通讯作者	Yang, Xiaofeng; Li, Jun
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.Shaanxi Univ Technol, Shaanxi Key Lab Catalysis, Hanzhong 723000, Peoples R China 3.Tsinghua Univ, Dept Chem, Beijing 100084, Peoples R China 4.Tsinghua Univ, Minist Educ, Key Lab Organ Optoelect & Mol Engn, Beijing 100084, Peoples R China 5.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Peoples R China
推荐引用方式 GB/T 7714	Liang, Jinxia,Yu, Qi,Yang, Xiaofeng,et al. A systematic theoretical study on FeOx-supported single-atom catalysts: M-1/FeOx for CO oxidation[J]. NANO RESEARCH,2018,11(3):1599-1611.
APA	Liang, Jinxia,Yu, Qi,Yang, Xiaofeng,Zhang, Tao,&Li, Jun.(2018).A systematic theoretical study on FeOx-supported single-atom catalysts: M-1/FeOx for CO oxidation.NANO RESEARCH,11(3),1599-1611.
MLA	Liang, Jinxia,et al."A systematic theoretical study on FeOx-supported single-atom catalysts: M-1/FeOx for CO oxidation".NANO RESEARCH 11.3(2018):1599-1611.