Fundamental insights and rational design of low-cost polyoxometalates for the oxygen evolution reaction
Michael Craig, Romain Barda-Chatain, Max García‐Melchor
Abstract
Herein, we present an exhaustive computational investigation on substitutionally doped Co-based POMs featuring distinct transition metals (M = Cr, Mn, Fe, Ru, Ni) and heteroatoms (X = P, Si, Al). Enabled by establishing linear scaling relationships and leveraging the electronic effects induced by the heteroatom, potential earth-abundant POMs for OER are efficiently screened. Among all interrogated catalysts, we identify a Cr-based POM as a promising experimental lead with a predicted overpotential of only 310 mV.
Topics & Concepts
HeteroatomOverpotentialChemistryCatalysisTransition metalOxygen evolutionRational designPolyoxometalateNanotechnologyScalingPhysical chemistryOrganic chemistryElectrochemistryMaterials scienceRing (chemistry)ElectrodeMathematicsGeometryElectrocatalysts for Energy ConversionPolyoxometalates: Synthesis and ApplicationsAdvanced Nanomaterials in Catalysis