析氢反应Co,N掺杂石墨烯电催化剂的理论计算研究  

Theoretical Studies of Cobalt Atoms Embedded Nitrogen Doped Graphene Electrocatalysts for Hydrogen Evolution Reaction

作　　者：廖美景 赵兵 刘斌 张跃兴 LIAO Meijing;ZHAO Bing;LIU Bin;ZHANG Yuexing(School of Chemistry and Chemical Engineering,Hubei University,Wuhan 430062,China;School of Chemistry and Chemical Engineering,Dezhou University,Dezhou 253023,China)

机构地区：[1]湖北大学化学化工学院,武汉430062 [2]德州学院化学化工学院,山东德州253023

出　　处：《湖北民族大学学报（自然科学版）》2024年第1期33-38,50,共7页Journal of Hubei Minzu University:Natural Science Edition

基　　金：有机功能分子合成与应用教育部重点实验室开放课题项目(020-016873)。

摘　　要：为解决析氢反应(hydrogen evolution reaction,HER)动力学缓慢问题,寻找高效电催化剂,设计了8种不同数量Co原子嵌入N掺杂石墨烯(Coxy-embedded nitrogen-doped graphene,Coxy-NG)电催化剂,并采用密度泛函理论(density functional theory,DFT)进一步研究了Coxy-NG在酸性和碱性条件下对HER的催化性能。结果表明,Co21-NG在8种电催化剂里具有最优的HER催化性能;在酸性条件下,Co21-NG表现出最合适的H吸附吉布斯自由能变化量(change of hydrogen adsorption Gibbs free energy,ΔG_(H^(*))),为0.23 eV;在碱性条件下,Co21-NG的ΔG_(H^(*))只有0.51 eV。该研究可以帮助了解Coxy-NG催化HER过程,并为设计出性能优异的Coxy-NG电催化剂提供指导。In order to detect a promising electrocatalyst with highly catalytic performance to facilitate the sluggish kinetic during the hydrogen evolution reaction(HER),eight Co xy-embedded nitrogen-doped graphene(Co xy-NG)electrocatalysts were designed and the catalytic performance of the eight electrocatalysts toward HER in both acid and alkaline was further studied by density functional theory(DFT).The calculation results show that Co21-NG is considered as the most superior catalyst for HER of eight electrocatalysts with the change of hydrogen adsorption Gibbs free energy(ΔG_(H^(*)))of 0.23 eV(acid)and 0.51 eV(alkaline).This work not only delivers experimenters some views on the highly efficient HER catalytic process of Co xy-NG,but also shares a principle of designing outstanding Co xy-NG electrocatalysts.

关 键 词：N掺杂石墨烯 钴催化 密度泛函理论 析氢反应机理 催化方式 酸性催化析氢途径 碱性催化析氢途径 

分 类 号：O643.31[理学—物理化学]