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Assessing correlations of perovskite catalytic performance with electronic structure descriptors
dataset
posted on 2019-01-14, 22:50 authored by Ryan JacobsRyan Jacobs, Dane MorganDane Morgan, Yang Shao-Horn, Jonathan HwangSupporting Information for Jacobs, R., Hwang, J., Shao-Horn, Y. and Morgan, D. "Assessing correlations of perovskite catalytic performance with electronic structure descriptors" Chemistry of Materials (2019).
The dataset contains numerous measures of catalytic activity for oxygen reduction and evolution in perovskite oxides, such as experimental XES data, surface exchange data, OER current densities, and intermediate binding energies. Also tabulated are DFT-calculated oxygen and transition metal band centers for five different functionals across a wide set of relevant perovskite compounds.