The potential of zero charge and solvation effects on single-atom M–N–C catalysts for oxygen electrocatalysis
Di Zhang, Hao Li
Abstract
Ab initio molecular dynamics and DFT calculations are comprehensively performed to investigate the linear correlation between the point of zero charge, solvation effects, and the binding energy of HO* adsorption on single-atom catalyst surface.
Topics & Concepts
SolvationElectrocatalystAtom (system on chip)Implicit solvationCatalysisAb initioZero-point energyAb initio quantum chemistry methodsCharge (physics)Oxygen atomChemistryOxygenAdsorptionMolecular dynamicsChemical physicsPoint of zero chargeComputational chemistryMaterials sciencePhysical chemistryPhysicsMoleculeElectrochemistryQuantum mechanicsEmbedded systemElectrodeComputer scienceBiochemistryOrganic chemistryElectrocatalysts for Energy ConversionFuel Cells and Related MaterialsCatalytic Processes in Materials Science