首页|析氢反应Co,N掺杂石墨烯电催化剂的理论计算研究

析氢反应Co,N掺杂石墨烯电催化剂的理论计算研究

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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,ΔGH∗),为0.23 eV;在碱性条件下,Co21-NG的ΔGH∗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.
Theoretical Studies of Cobalt Atoms Embedded Nitrogen Doped Graphene Electrocatalysts for Hydrogen Evolution Reaction
In order to detect a promising electrocatalyst with highly catalytic performance to facilitate the sluggish kinetic during the hydrogen evolution reaction(HER),eight Coxy-embedded nitrogen-doped graphene(Coxy-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(ΔGH*)of 0.23 eV(acid)and 0.51eV(alkaline).This work not only delivers experimenters some views on the highly efficient HER catalytic process of Coxy-NG,but also shares a principle of designing outstanding Coxy-NG electrocatalysts.

nitrogen-doped graphenecobalt catalysisdensity functional theoryHER mechanismcatalytic waysacid catalytic hydrogen evolution pathwayalkaline catalytic hydrogen evolution pathway

廖美景、赵兵、刘斌、张跃兴

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湖北大学 化学化工学院,武汉 430062

德州学院 化学化工学院,山东 德州 253023

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

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

2024

10.13501/j.cnki.42-1908/n.2024.03.005

湖北民族大学学报(自然科学版)
湖北民族学院

湖北民族大学学报(自然科学版)

影响因子：0.458
ISSN：2096-7594
年,卷(期)：2024.42(1)
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