Theoretical insight into single Rh atoms anchored on N-doped γ-graphyne as an excellent bifunctional electrocatalyst for the OER and ORR: electronic regulation of graphitic nitrogen
Youcheng Qin, Miao Yang, Chaofang Deng, Wei Shen, Rongxing He, Ming Li
Abstract
and 0.45 V for noble-metal Pt electrocatalysts. The present results present some of the lowest overpotentials for OER/ORR electrocatalysts given by theoretical studies to date. From a kinetics point of view, N-doping also remarkably reduces the activation energy barriers of the catalytic rate-limiting steps of the OER and ORR, accelerating the reaction processes and significantly improving the conductivity. Our work provides a theoretical strategy for designing high-efficiency bifunctional OER/ORR electrocatalysts based on γ-GY materials.
Topics & Concepts
BifunctionalElectrocatalystGraphyneDopingMaterials scienceCatalysisNitrogenKineticsNanotechnologyChemistryElectrodePhysical chemistryGrapheneElectrochemistryOptoelectronicsPhysicsOrganic chemistryQuantum mechanicsAmmonia Synthesis and Nitrogen ReductionElectrocatalysts for Energy ConversionAdvanced Photocatalysis Techniques