材料科学
催化作用
电化学
密度泛函理论
吉布斯自由能
分解水
氢
Atom(片上系统)
金属
过渡金属
析氧
贵金属
化学物理
纳米技术
工作(物理)
制氢
物理化学
计算化学
热力学
电极
冶金
化学
有机化学
嵌入式系统
物理
光催化
计算机科学
作者
Bing Li,Yang Wu,Neng Li,Xingzhu Chen,Xianbing Zeng,Arramel Arramel,Xiujian Zhao,Jizhou Jiang
标识
DOI:10.1021/acsami.9b20552
摘要
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.
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