Two-Dimensional Boron Sheets as Metal-Free Catalysts for Hydrogen Evolution Reaction

被引：73
作者：
Liu, Chuangwei [1 ]
Dai, Zhongxu [2 ]
Zhang, Jie [1 ]
Jin, Yonggang [3 ]
Li, Dongsheng [2 ]
Sun, Chenghua [4 ]
机构：
[1] Monash Univ, Fac Sci, Sch Chem, Clayton, Vic 3800, Australia
[2] China Three Gorges Univ, Coll Mat & Chem Engn, Key Lab Inorgan Nonmetall Crystalline & Energy Co, Yichang 443002, Peoples R China
[3] CSIRO Energy, 1 Technol Court, Pullenvale, Qld 4069, Australia
[4] Swinburne Univ Technol, Fac Sci Engn & Technol, Dept Chem & Biotechnol, Hawthorn, Vic 3122, Australia
来源：
JOURNAL OF PHYSICAL CHEMISTRY C | 2018年 / 122卷 / 33期
基金：
澳大利亚研究理事会;
关键词：
ELECTROCATALYTIC ACTIVITY; GRAPHENE; MONOLAYER; ELECTRODE;
D O I：
10.1021/acs.jpcc.8b05859
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
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.
引用
收藏
页码：19051 / 19055
页数：5
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