Fig. 6: Orbital interactions between adsorbed CO and Fe center and free energy diagrams. | Nature Communications

Fig. 6: Orbital interactions between adsorbed CO and Fe center and free energy diagrams.

From: Orbital coupling of hetero-diatomic nickel-iron site for bifunctional electrocatalysis of CO2 reduction and oxygen evolution

Fig. 6

Schematic illustration of orbital interactions between adsorbed CO (5σ and 2π*) and 3d orbital (dz2, dxz/dyz) of Fe site in a Fe-SAC and b NiFe-DASC. Differential charge density on c Fe-SAC-CO and d NiFe-DASC-CO. The cyan and yellow indicate electron depletion and accumulation, respectively. Green, brown, gray, blue, and pink balls present Fe, Ni, C, O, and N atoms. The value of isosurface is 0.001 e bohr−3. e Calculated free energy diagrams for CO2RR and OER processes.

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