The two-dimensional materials have emerged as an effective electrocatalysts for Hydrogen evolution reaction in the recent few decades. However, the database of such materials is limited so far mostly to the family of transition metal dichalcogenides and MXenes. Moreover, majority of these need prior activation by defect engineering or elemental doping. In this presentation, we show an electron doping pathway to enhance the electro-catalytic efficiency of two-dimensional material surfaces towards HER. A high-throughput computational scheme has been employed, starting from a large computational database of the easily exfoliable compounds. By exploiting continuum embedded density functional theory[Andreussi et. al., JCP 2012] and Grand Potential Simulation techniques[Hormann et. al., JCP 2019], we studied the H+ electrosorption reaction thermodynamics and the aqueous stability of the 2D materials at different applied potentials and pH. Our results allow to identify some promising materials, which show potential catalytic activity and considerable stability at reducing potentials and acidic pH.

Activating 2D materials for hydrogen evolution reaction (HER) by electron doping

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.