Fig. 5: Electronic structure of single-atomic and hetero-diatomic catalyst.

Density of states of Fe 3d for a Fe-SAC and b NiFe-DASC, of Ni 3d for c Ni-SAC and d NiFe-DASC. The differential charge density maps of e Ni-SAC, f Fe-SAC, and g NiFe-DASC. From aquamarine to orange indicates the transition from electron depletion to accumulation.