过电位
析氧
电催化剂
分解水
双功能
催化作用
应变工程
电子转移
化学工程
化学
金属有机骨架
吸附
材料科学
拉伤
电化学
纳米技术
光化学
物理化学
有机化学
电极
工程类
内科学
医学
光催化
硅
作者
Xiting Wang,Huan Niu,Xuhao Wan,Zhaofu Zhang,Feng Wang,Yuzheng Guo
标识
DOI:10.1016/j.jcis.2022.05.127
摘要
Designing efficient catalysts for hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) is a desirable strategy for overall water splitting and the generation of clean and renewable energies. Herein, the electrocatalytic HER and OER activity of the conductive metal-benzenhexathiolate (M-BHT) frameworks has been evaluated utilizing first-principles calculations. The in-plane π-d conjugation of M-BHT guarantees fast electron transfer during electrocatalytic reactions. Notably, Rh-BHT holds the promise of bifunctional HER/OER activity with the overpotentials of 0.07/0.36 V. Furthermore, the application of strain engineering tailors the adsorption of intermediates and promotes the overall water splitting performance. Rh-BHT with the +1% tensile strain shows the HER/OER overpotential of 0.02/0.37 V. This work not only demonstrates the prospects of conductive metal-organic frameworks in electrocatalysis but also offers new insights into designing efficient catalysts by strain engineering.
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