The two-dimensional materials have emerged as an effective electrocatalysts for Hydrogen evolution reaction (HER) in the last decade. However, the database of such materials is limited so far mostly to the family of transition metal dichalcogenides and MXenes. Moreover, the majority of these compounds need prior activation by means of defect engineering or elemental doping. In this presentation, we show a high-throughput computational scheme, to identify suitable electrocatalysts for HER. By exploiting continuum embedded density functional theory and grand potential simulation techniques, the thermodynamics of H<sup>+ </sup>electrosorption and the aqueous stability of the 2D materials are studied as functions of the applied potentials and pH. Starting from a computational database of the easily exfoliable 2D materials, the proposed screening process allows us to identify several stable 2D-electrocatalysts with low overpotentials at acidic pH.

Catalytic activity and stability of 2D materials for hydrogen evolution reaction

ACS Fall 2020 Virtual Meeting

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