Theoretical Studies of Cobalt Atoms Embedded Nitrogen Doped Graphene Electrocatalysts for Hydrogen Evolution Reaction
LIAO Meijing
ZHAO Bing
LIU Bin
ZHANG Yuexing
Abstract：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.
Keywords：nitrogen-doped graphenecobalt catalysisdensity functional theoryHER mechanismcatalytic waysacid catalytic hydrogen evolution pathwayalkaline catalytic hydrogen evolution pathway
Publication Date：2024-03-20
Online Publishing Date：2025-08-15(First online date of this platform, not the publication date of the document)
Pages：7( 33-38,50 )