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.
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)
出处
《湖北民族大学学报（自然科学版）》
CAS
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)。
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
nitrogen-doped graphene
cobalt catalysis
density functional theory
HER mechanism
catalytic ways
acid catalytic hydrogen evolution pathway
alkaline catalytic hydrogen evolution pathway
