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 |
|---|---|
| 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 |
Cite this
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Two-dimensional boron sheets as metal-free catalysts for hydrogen evolution reaction. / Liu, Chuangwei; Dai, Zhongxu; Zhang, Jie; Jin, Yonggang; Li, Dongsheng; Sun, Chenghua.
In: Journal of Physical Chemistry C, Vol. 122, No. 33, 23.08.2018, p. 19051-19055.Research output: Contribution to journal › Article › Research › peer-review
TY - JOUR
T1 - Two-dimensional boron sheets as metal-free catalysts for hydrogen evolution reaction
AU - Liu, Chuangwei
AU - Dai, Zhongxu
AU - Zhang, Jie
AU - Jin, Yonggang
AU - Li, Dongsheng
AU - Sun, Chenghua
PY - 2018/8/23
Y1 - 2018/8/23
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=85050951125&partnerID=8YFLogxK
U2 - 10.1021/acs.jpcc.8b05859
DO - 10.1021/acs.jpcc.8b05859
M3 - Article
VL - 122
SP - 19051
EP - 19055
JO - Journal of Physical Chemistry C
JF - Journal of Physical Chemistry C
SN - 1932-7447
IS - 33
ER -