Figure 4.
a) Side and top views of charge density difference isosurfaces for Co/CoMoN; light blue and yellow regions indicate electron deficient and accumulation, respectively. b) The partial density of states changes after Co5 cluster decorated on the surface of CoMoN. c) Reaction free energy diagram of water dissociation and hydrogen evolution on Co/CoMoN and CoMoN. The corresponding reaction intermediates and transition states are shown below and above the reaction free diagram. Pink, blue, gray, red, and white balls represent Mo, Co, N, O, and H atoms, respectively.