Assessing correlations of perovskite catalytic performance with electronic structure descriptors

Supporting 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).<br>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.本数据集为Jacobs R.、Hwang J.、Shao-Horn Y.与Morgan D.于2019年发表于《Chemistry of Materials》的论文《Assessing correlations of perovskite catalytic performance with electronic structure descriptors》（《钙钛矿催化性能与电子结构描述符的相关性评估》）的补充信息。该数据集涵盖钙钛矿氧化物中氧还原与氧析出反应催化活性的多项表征数据，具体包括实验X射线发射光谱（X-ray Emission Spectroscopy, XES）数据、表面交换数据、氧析出反应（Oxygen Evolution Reaction, OER）电流密度以及中间体结合能。此外，数据集还以表格形式整理了针对一系列相关钙钛矿化合物，采用五种不同泛函通过密度泛函理论（Density Functional Theory, DFT）计算得到的氧能带中心与过渡金属能带中心数据。