Fig. 3: Identification of ensemble effect by DFT.

a, b Electron localization functions of Fe SASC (a) and FeCo DASC (b). c XANES of Fe SASC, FeCo DASC, FeNi DASC, and FeCu DASC. d, e Schematic energy-level diagrams of the S 3p states as an Li2S adsorbs to the Fe SASC (d) and FeCo DASC (e). f d-band center of Fe and ICOHP of Fe-S bond in various Fe-based SASC and DASCs for Li2S. g–j Two-dimensional differential charge density of Fe SASC (g), FeCo DASC (h), FeNi DASC (i), and FeCu DASC (j). k p-band center of N, and ICOHP of N-Li bond in various Fe-based SASC and DASCs for Li2S. l PDOS on s orbitals for lithium in Li2S and p orbitals for nitrogen in Fe SASC, FeCo DASC, FeNi DASC, and FeCu DASC.