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 β 12 ) are explored using periodic density functional theory. Using the binding free energy of H (ΔG H∗ ) as the descriptor, we found that both α and β 12 sheets present superior activity, with ΔG 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.
Original language | English |
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Pages (from-to) | 19051-19055 |
Number of pages | 5 |
Journal | Journal of Physical Chemistry C |
Volume | 122 |
Issue number | 33 |
DOIs | |
Publication status | Published - 23 Aug 2018 |