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Electronic structure descriptors are computationally efficient quantitiesused to construct qualitative correlations for a variety of properties. Inparticular, the oxygen p-band center has been used to guide material discoveryand fundamental understanding of an array of perovskite compounds for use incatalyzing the oxygen reduction and evolution reactions. However, an assessmentof the effectiveness of the oxygen p-band center at predicting key measures ofperovskite catalytic activity has not been made, and would be highly beneficialto guide future predictions and codify best practices. Here, we have usedDensity Functional Theory at the PBE, PBEsol, PBE+U, SCAN and HSE06 levels toassess the correlations of numerous measures of catalytic performance for aseries of technologically relevant perovskite oxides, using the bulk oxygenp-band center as an electronic structure descriptor. We have analyzedcorrelations of the calculated oxygen p-band center for all consideredfunctionals with the experimentally measured X-ray emission spectroscopy oxygenp-band center and multiple measures of catalytic activity, including hightemperature oxygen reduction surface exchange rates, aqueous oxygen evolutioncurrent densities, and binding energies of oxygen evolution intermediatespecies. Our results show that the best correlations for all measures ofcatalytic activity considered here are made with PBE-level calculations, withstrong observed linear correlations with the bulk oxygen p-band center (R2 =0.81-0.87). This study shows that strong linear correlations between numerousimportant measures of catalytic activity and the oxygen p-band bulk descriptorcan be obtained under a consistent computational framework, and thesecorrelations can serve as a guide for future experiments and simulations fordevelopment of perovskite and related oxide catalysts.

Assessing correlations of perovskite catalytic performance with electronic structure descriptors