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Issue 38, 2015
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A first-principles study on the hydrogen evolution reaction of VS2 nanoribbons

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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.

Graphical abstract: A first-principles study on the hydrogen evolution reaction of VS2 nanoribbons

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Supplementary files

Article information


Submitted
15 Jul 2015
Accepted
19 Aug 2015
First published
19 Aug 2015

Phys. Chem. Chem. Phys., 2015,17, 24820-24825
Article type
Paper
Author version available

A first-principles study on the hydrogen evolution reaction of VS2 nanoribbons

Y. Qu, H. Pan, C. Tat Kwok and Z. Wang, Phys. Chem. Chem. Phys., 2015, 17, 24820
DOI: 10.1039/C5CP04118J

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