Abstract
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 (α and β12) are explored using periodic density functional theory. Using the binding free energy of H (ΔGH*) as the descriptor, we found that both α and β12 sheets present superior activity, with ΔGH* 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.
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