Density functional theory calculations are carried out to study the hydrogen evolution reaction (HER) at the electrochemical double-layer interface of monolayer 2H phase VS and water. Under typical conditions of HER, the catalyst surface is predicted to have a low hydrogen coverage of about 12%, whereas the aqueous solution side features a high hydronium concentration of about 8.3%. As a result, the HER takes place through the Volmer-Heyrovsky route, with an overall reaction barrier of about 1.0 eV, much larger than that of 1T phase VS. This result demonstrates that 2H phase VS is much less reactive than its 1T phase counterpart, and the 1T-to-2H phase transformation induced by thickness reduction may deteriorate the HER activity of VS.
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