We created an amorphous TiO2 surface model that both agrees with experimental XRD data and predicts an ORR overpotential in good agreement with experimental measurements (exp = 0.45 V, PBE = 0.5 V and HSE06+VASPsol = 0.43 V). By modeling the ORR intermediates adsorbed to metal dopants embedded into our model surface at their most favorable oxidation states, we successfully predicted dopants that have been experimentally verified to reduce ORR currents by up to 77%. PBE predicted overpotentials agree with those predicted by hybrid DFT (HSE06) with VASPsol continuum solvation. Further work studying the potential impact of oxygen vacancies will be discussed.
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