Two-Dimensional Boron Sheets as Metal-Free Catalysts for Hydrogen Evolution Reaction

Current metal-free catalysts for hydrogen evolution reaction (HER) are mainly carbon-based. In this work, HER catalytic activity on two-dimensional (2D) boron sheets (alpha and beta(12)) are explored using periodic density functional theory. Using the binding free energy of H (Delta G(H*)) as the descriptor, we found that both alpha and beta(12) sheets present superior activity, with Delta G(H*) being close to zero. It is expected that 2D boron sheets would be a promising metal-free catalyst in the electrolysis of water and may offer novel thoughts for the design of new catalysts for other reactions.