DICP OpenIR
A systematic theoretical study on FeOx-supported single-atom catalysts: M-1/FeOx for CO oxidation
Liang, Jinxia1,2,3,4; Yu, Qi2; Yang, Xiaofeng5; Zhang, Tao5; Li, Jun3,4
KeywordSingle-atom Catalyst M-1/feox Density Functional Theory Heterogeneous Catalysis
Source PublicationNANO RESEARCH
2018-03-01
ISSN1998-0124
DOI10.1007/s12274-017-1775-0
Volume11Issue:3Pages:1599-1611
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences ; Technology
WOS SubjectChemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary ; Physics, Applied
WOS Research AreaChemistry ; Science & Technology - Other Topics ; Materials Science ; Physics
WOS KeywordGAS SHIFT REACTION ; INITIO MOLECULAR-DYNAMICS ; AUGMENTED-WAVE METHOD ; LOW-TEMPERATURE ; CHEMOSELECTIVE HYDROGENATION ; DEPOSITION PRECIPITATION ; HETEROGENEOUS CATALYSIS ; OXYGEN REDUCTION ; GOLD CATALYSTS ; METAL
AbstractA 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.
Language英语
WOS IDWOS:000424049300038
PublisherTSINGHUA UNIV PRESS
Citation statistics
Cited Times:8[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/168575
Collection中国科学院大连化学物理研究所
Corresponding AuthorYang, Xiaofeng; Li, Jun
Affiliation1.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
Recommended Citation
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.
Files in This Item:
There are no files associated with this item.
Related Services
Recommend this item
Bookmark
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[Liang, Jinxia]'s Articles
[Yu, Qi]'s Articles
[Yang, Xiaofeng]'s Articles
Baidu academic
Similar articles in Baidu academic
[Liang, Jinxia]'s Articles
[Yu, Qi]'s Articles
[Yang, Xiaofeng]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Liang, Jinxia]'s Articles
[Yu, Qi]'s Articles
[Yang, Xiaofeng]'s Articles
Terms of Use
No data!
Social Bookmark/Share
All comments (0)
No comment.
 

Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.