Including dispersion corrections and spin-orbit coupling shifts the computed ORR limiting potential on Pt(111) by up to about 0.2 V, improving agreement with reference values.
Generalized gradient approximation s of Perdew–Burke–Ernzerhof (GGA -PBE)33 and revised PBE(GGA- RPBE)34 are used for describing the exchange correlation interactions
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Importance of Dispersion and Relativistic Effects for ORR Overpotential Calculation on Pt(111) surface
Including dispersion corrections and spin-orbit coupling shifts the computed ORR limiting potential on Pt(111) by up to about 0.2 V, improving agreement with reference values.