Enhancing water-dissociation kinetics and optimizing intermediates adsorption free energy of cobalt phosphide via high-valence Zr incorporating for alkaline water electrolysis  

作　　者：Huafeng Fan Dongxu Jiao Jinchang Fan Dewen Wang Bilal Zaman Wei Zhang Lei Zhang Weitao Zheng Xiaoqiang Cui 

机构地区：[1]State Key Laboratory of Automotive Simulation and Control,School of Materials Science and Engineering,Key Laboratory of Automobile Materials of MOE,Jilin Provincial International Cooperation Key Laboratory of High-Efficiency Clean Energy Materials,Electron Microscopy Center,Jilin University,Changchun 130012,Jilin,China [2]College of Chemistry,Jilin University,Changchun 130012,Jilin,China

出　　处：《Journal of Energy Chemistry》2023年第8期119-127,I0005,共10页能源化学（英文版）

基　　金：National Natural Science Foundation of China (22202080,51872116, 12034002);the fellowship of China Postdoctoral Science Foundation (2022 M711296);the Jilin Province Science and Technology Development Program (20210301009GX)。

摘　　要：Developing high-efficiency electrocatalysts for hydrogen evolution reaction(HER) and oxygen evolution reaction(OER) is required to enhance the sluggish kinetics of water dissociation and optimize the adsorption free energy of reaction intermediates.Herein,we tackle this challenge by incorporating high-valence Zr into CoP(ZrxCo_(1-x)P),which significantly accelerates the elementary steps of water electrolysis.Theoretical calculations indicate that the appropriate Zr incorporation effectively expedites the sluggish H2O dissociation kinetics and optimizes the adsorption energy of reaction intermediates for boosting the alkaline water electrolysis.These are confirmed by the experimental results of Zr_(0.06)Co_(0.94)P catalyst that delivers exceptional electrochemical activity.The overpotentials at the current density of 10 mA cm^(-2)(j10) are only 62(HER) and 240 mV(OER) in alkaline media.Furthermore,the Zr_(0.06)Co_(0.94)P/CC‖Zr_(0.06)Co_(0.94)P/CC system exhibits superior overall water splitting activity(1.53 V/j10),surpassing most of the reported bifunctional catalysts.This high-valence Zr incorporation and material design methods explore new avenues for realizing high-performance non-noble metal electrocatalysts.

关 键 词：DFT simulation Water electrolysis Cobalt phosphide High-valence Zr 

分 类 号：TQ116.21[化学工程—无机化工] TQ426