磷化物
密度泛函理论
钴
催化作用
氟
材料科学
合金
扩展X射线吸收精细结构
润湿
制氢
氢
化学工程
无机化学
化学物理
化学
吸收光谱法
计算化学
冶金
复合材料
光学
有机化学
金属
物理
工程类
作者
Kun Xu,Yiqiang Sun,Xiuling Li,Zihan Zhao,Yongqi Zhang,Cuncheng Li,Hong Jin Fan
标识
DOI:10.1021/acsmaterialslett.0c00209
摘要
Introduction of defects in a controllable way is important to modulate the electronic structure of catalysts toward enhancement of electrocatalytic activity. Herein we report that incorporation of fluorine into a cobalt phosphide alloy has a unique effect: it creates both F– anion doping and P vacancies, resulting in a nearly 15-fold enhancement of the catalytic activity for the hydrogen evolution reaction (HER) in neutral solution. The existence of dual defects in CoP was confirmed by extended X-ray absorption fine structure (EXAFS) curve fitting results and density functional theory calculations. We show that the dual-defect feature is beneficial for increasing the active-site exposure, tuning the surface wettability, and optimizing the electronic configuration of CoP for the HER. Our fluorine-based modulation protocol may be applicable to other metal alloy electrocatalysts toward more efficient energy conversion reactions.
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