Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 122, Issue 33, Pages 19051-19055Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcc.8b05859
Keywords
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Funding
- Australian Research Council (ARC) [DP130100268, DP140100193, FT130100076]
- Australian Government
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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.
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