Single-Metal Atoms Supported on MBenes for Robust Electrochemical Hydrogen Evolution.,ACS Applied Materials & Interfaces

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Single-Metal Atoms Supported on MBenes for Robust Electrochemical Hydrogen Evolution.
ACS Applied Materials & Interfaces ( IF 8.3 ) Pub Date : 2020-02-17 , DOI: 10.1021/acsami.9b20552
Bing Li ₁ , Yang Wu ₁ , Neng Li _{1,

2} , Xingzhu Chen ₁ , Xianbing Zeng ₁ , Arramel ₃ , Xiujian Zhao ₁ , Jizhou Jiang _{4,

5}

Affiliation

Two-dimensional (2D) photo- and electrocatalysts play a key role in hydrogen production through water splitting, and much efforts have been undertaken to seek a low-cost and efficient alternative candidate to noble-metal Pt. Herein, the method of introducing several different transition-metal atoms to tune the catalytic properties of 2D MBene is proposed. Density functional theory calculations reveal that the H-O bonding strength can be weakened by charge transfer between the oxygen atom and the introduced single-metal atom. The weakening of the bond greatly improves the MBene catalytic activity of hydrogen evolution reaction. Interestingly, the Gibbs free energy (|ΔGH|) of W2B2O2 decreases from |-0.67| to 0.013 eV by embedding a V adatom. This work should initiate 2D material MBene applications in green catalysis and energy sectors.

中文翻译：

MBenes上支撑的单金属原子，可产生稳健的电化学氢。

二维（2D）光催化剂和电催化剂在通过水分解制氢中起着关键作用，并且已经进行了很多努力以寻求低成本和有效的贵金属Pt替代物。在此，提出了引入几种不同的过渡金属原子来调节2D MBene催化性能的方法。密度泛函理论计算表明，氧原子与引入的单金属原子之间的电荷转移会削弱HO的键合强度。键的弱化极大地改善了析氢反应的MBene催化活性。有趣的是，W2B2O2的吉布斯自由能（|ΔGH|）从| -0.67 |减小。通过嵌入V原子达到0.013 eV。这项工作应启动2D材料MBene在绿色催化和能源领域的应用。

更新日期：2020-02-17

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