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A first-principles study on the hydrogen evolution reaction of VS2 nanoribbons
Qu Y.1; Pan H.1; Tat Kwok C.1; Wang Z.1
2015-08-19
Source PublicationPhysical Chemistry Chemical Physics
ISSN14639076
Volume17Issue:38Pages:24820-24825
AbstractNanostructures 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
Language英語
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Cited Times [WOS]:50   [WOS Record]     [Related Records in WOS]
Document TypeJournal article
CollectionUniversity of Macau
Affiliation1.Universidade de Macau
2.Jiangxi Normal University
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GB/T 7714
Qu Y.,Pan H.,Tat Kwok C.,et al. A first-principles study on the hydrogen evolution reaction of VS2 nanoribbons[J]. Physical Chemistry Chemical Physics,2015,17(38):24820-24825.
APA Qu Y.,Pan H.,Tat Kwok C.,&Wang Z..(2015).A first-principles study on the hydrogen evolution reaction of VS2 nanoribbons.Physical Chemistry Chemical Physics,17(38),24820-24825.
MLA Qu Y.,et al."A first-principles study on the hydrogen evolution reaction of VS2 nanoribbons".Physical Chemistry Chemical Physics 17.38(2015):24820-24825.
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