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A first-principles study on the hydrogen evolution reaction of VS2 nanoribbons
Yuanju Qu1,2,3; Hui Pan1; Chi Tat Kwok1,2; Zisheng Wang1,3
2015
Source PublicationPCCP (Physical chemistry chemical physics)
ISSN1463-9076
Volume17Issue:38Pages:24820-24825
Abstract

Nanostructures have attracted increasing interest for applications in electrolysis of water as electrocatalysts. In this work, the edge-catalytic effects of one dimensional (1D) VS2 nanoribbons with various edge configurations and widths have been investigated based on first-principles calculations. We show that the catalytic ability of VS2 nanoribbons strongly depends on their edge structure, edge configuration, and width. We find that the S-edges of VS2 nanoribbons are more active in electrolysis of water than V-edges due to their optimal Gibbs free energy for hydrogen evolution reaction in a wider range of hydrogen coverages. We also find that narrow nanoribbons show better catalytic performance than their wide counterparts. We further show that the S-edge of narrow VS2 nanoribbons with their V-edge covered by eight sulfur atoms has near-zero Gibbs free energy of hydrogen adsorption and comparable catalytic performance with Pt to a wide range of hydrogen coverage, which is contributed to its metallic characteristic. We expect that VS2 nanoribbons would be a promising 1D catalyst in electrolysis of water because of their impressive catalytic abilities both on the basal planes and edges. 

DOI10.1039/c5cp04118j
URLView the original
Indexed BySCI
Language英语
WOS Research AreaChemistry ; Physics
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS IDWOS:000361697400028
PublisherROYAL SOC CHEMISTRY, THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND
The Source to ArticleScopus
Fulltext Access
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Cited Times [WOS]:49   [WOS Record]     [Related Records in WOS]
Document TypeJournal article
CollectionDEPARTMENT OF ELECTROMECHANICAL ENGINEERING
Institute of Applied Physics and Materials Engineering
Corresponding AuthorHui Pan
Affiliation1.Institute of Applied Physics and Materials Engineering, Faculty of Science and Technology, University of Macau, Macao SAR, P. R. China
2.Department of Electromechanical Engineering, Faculty of Science and Technology, University of Macau, Macao SAR, P. R. China
3.College of Physics and Communication Electronics, Jiangxi Normal University, Nanchang 330022, P. R. China
First Author AffilicationFaculty of Science and Technology
Corresponding Author AffilicationFaculty of Science and Technology
Recommended Citation
GB/T 7714
Yuanju Qu,Hui Pan,Chi Tat Kwok,et al. A first-principles study on the hydrogen evolution reaction of VS2 nanoribbons[J]. PCCP (Physical chemistry chemical physics),2015,17(38):24820-24825.
APA Yuanju Qu,Hui Pan,Chi Tat Kwok,&Zisheng Wang.(2015).A first-principles study on the hydrogen evolution reaction of VS2 nanoribbons.PCCP (Physical chemistry chemical physics),17(38),24820-24825.
MLA Yuanju Qu,et al."A first-principles study on the hydrogen evolution reaction of VS2 nanoribbons".PCCP (Physical chemistry chemical physics) 17.38(2015):24820-24825.
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