Two-dimensional boron sheets as metal-free catalysts for hydrogen evolution reaction

Chuangwei Liu, Zhongxu Dai, Jie Zhang, Yonggang Jin, Dongsheng Li, Chenghua Sun

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26 Citations (Scopus)


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 languageEnglish
Pages (from-to)19051-19055
Number of pages5
JournalJournal of Physical Chemistry C
Issue number33
Publication statusPublished - 23 Aug 2018

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