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

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.