Electrolyzing water is one of the most common ways to obtain hydrogen in current research, and hydrogen evolution reaction (HER) occurs at the cathode during the process of electrolysis of water. Platinum (Pt) is currently recognized as the best HER catalyst. However, the high cost of Pt limits its widespread application. As an alternative to Pt, 1T’-MoS2 has received the most attention. Density Functional Theory (DFT) is widely used in HER reaction mechanism analysis, in the previous research, the catalyst system defaults to be electrical neutral. However, the charge is in a state of dynamics equilibrium in the actual reaction which results in the surface charge effects can only be captured under grand-canonical ensemble. In this work, we have demonstrated that the surface charges have a large impact on both HER thermodynamics and dynamics by grand-canonical calculations.

Yi An. Grand Canonical Studies on the Hydrogen Evolution Mechanism of Two-dimensional 1T Phase MoS2. Academic Journal of Environment & Earth Science (2022) Vol. 4 Issue 7: 49-55. https://doi.org/10.25236/AJEE.2022.040709.

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