A universal screening strategy for the accelerated design of superior oxygen evolution/reduction electrocatalysts
Dong Yeon Kim, Miran Ha, Kwang S. Kim
Abstract
A universal computational screening strategy that can accelerate the prediction of the theoretical overpotential (<italic>η</italic><sup>DFT</sup>) for the oxygen evolution/reduction reaction by using only the adsorption free energy of O*.
Topics & Concepts
OverpotentialOxygen evolutionReduction (mathematics)ChemistryComputer scienceMaterials scienceMathematicsPhysical chemistryElectrochemistryElectrodeGeometryElectrocatalysts for Energy ConversionElectrochemical Analysis and ApplicationsFuel Cells and Related Materials