A theoretical investigation on the OER and ORR activity of graphene-based TM–N<sub>3</sub> and TM–N<sub>2</sub>X (X = B, C, O, P) single atom catalysts by density functional theory calculations
Jiaxiang Wu, Erjun Kan, Cheng Zhan
Abstract
site in TM-N-C, which could benefit the further development of graphene-based SACs for fuel cells and renewable energy applications.
Topics & Concepts
Density functional theoryCatalysisAtom (system on chip)GrapheneMaterials scienceComputational chemistryChemistryPhysical chemistryCrystallographyNanotechnologyOrganic chemistryComputer scienceEmbedded systemCatalytic Processes in Materials ScienceElectrocatalysts for Energy ConversionCatalysis and Hydrodesulfurization Studies