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

The two-dimensional materials have emerged as an effective electrocatalysts for Hydrogen evolution reaction in the recent few decades.[1] However, the database of such materials is limited so far mostly to 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.[2] By exploiting continuum embedded density functional theory and Grand Potential Simulation techniques, we studied the H⁺ electrosorption reaction thermodynamics and the aqueous stability of the 2D materials at different applied potentials and pH.[3,4] Our results allow to identify some promising materials, which show potential catalytic activity and considerable stability at reducing potentials and acidic pH.

References
[1] Turner, J. A. Science 2004, 305, 972– 974.1
[2] Mounet et. al. Nat. Nanotech. 2018, 13, 246–252.
[3] Andreussi et. al. J. Chem. Phys. 2012, 136, 064102.
[4] Hörmann et. al. J. Chem. Phys. 2019, 150, 04173