The oxygen evolution reaction on cobalt atom embedded nitrogen doped graphene electrocatalysts: a density functional theory study
Meijing Liao, Bing Zhao, Guangsong Zhang, Junhao Peng, Yuexing Zhang, Bin Liu, Xinfang Wang
Abstract
(0.56 V). The electronic structure and electron density analysis reveal that the outstanding electrocatalytic performance is due to the orbital hybridization between Co and N atoms and the increased positive charge on in-plane Co due to the out-of-plane Co atoms/clusters. This work clarifies the important role of transition atoms and provides excellent examples for reducing the overpotential through embedding several transition metal atoms onto single-atom electrocatalysts.
Topics & Concepts
Density functional theoryGrapheneCobaltOxygen reduction reactionNitrogenOxygenMaterials scienceDopingInorganic chemistryOxygen evolutionChemical engineeringChemistryNanotechnologyComputational chemistryPhysical chemistryElectrochemistryElectrodeOrganic chemistryOptoelectronicsEngineeringElectrocatalysts for Energy ConversionFuel Cells and Related MaterialsElectrochemical Analysis and Applications