Axial coordination modification of M–N<sub>4</sub>single-atom catalysts to regulate the electrocatalytic CO<sub>2</sub>reduction reaction
Mengbo Ma, Qing Tang
Abstract
The effect of axial covalent functionalization on the CO 2 electroreduction over M–N 4 single atom catalysts was revealed using density functional theory computations.
Topics & Concepts
CatalysisMaterials scienceAtom (system on chip)Density functional theorySurface modificationCovalent bondReduction (mathematics)Oxygen reduction reactionCrystallographyPhysical chemistryComputational chemistryElectrochemistryElectrodeChemistryOrganic chemistryGeometryComputer scienceMathematicsEmbedded systemCO2 Reduction Techniques and CatalystsIonic liquids properties and applicationsElectrocatalysts for Energy Conversion