High-Throughput Identification of Exfoliable Two-Dimensional Materials with Active Basal Planes for Hydrogen Evolution

Two-dimensional (2D) materials with intrinsically active basal planes are promising alternative catalysts to the Pt-group noble metals for large-scale hydrogen production. Herein, we perform a comprehensive screening of a 2D materials database (2DMatPedia) to identify such 2D catalysts for hydrogen evolution reaction (HER). Using the differential hydrogen adsorption Gibbs free energy as the thermodynamic descriptor, we report nine conducting, synthesizable, and exfoliable 2D catalysts with active basal planes (C-8, NbS2, NbSe2, TaSe2, IrTe2, Ti2Se2, Ba2Cu2, Pr4C2Cl5, and Ce4C2Br5), which may have an HER performance comparable to that of Pt-based catalysts. These 2D catalysts screened with high-throughput calculations provide a useful data set for further machine learning model construction or experimental examinations.