Fig. 5: Theoretical ORR activity of S-Cu-ISA/SNC. | Nature Communications

Fig. 5: Theoretical ORR activity of S-Cu-ISA/SNC.

From: Engineering unsymmetrically coordinated Cu-S1N3 single atom sites with enhanced oxygen reduction activity

Fig. 5: Theoretical ORR activity of S-Cu-ISA/SNC.

a ORR overpotential (ηORR) as a function of O* adsorption free energy (∆GO*) on different Cu-centered moieties. Gray, blue, orange and yellow balls represent C, N, Cu and S atoms, respectively. b Free-energy diagram for different Cu-centered moieties. c Relationship between the number of Bader charge of Cu and ∆GO* for different Cu-centered moieties. Projected density of states of Cu and O* d before and e after O* adsorption for Cu-S1N3 in S-Cu-ISA/SNC. f Molecular orbitals of O* adsorbed on Cu-S1N3 in S-Cu-ISA/SNC. σ and σ* represent the bonding and antibonding between \(d_{z^2}\) orbital of Cu and p orbital of O, π1 and π1* represent the bonding and antibonding between dyz/dxz orbital of Cu and p orbital of O, π2 represents the bonding between \(d_{x^2 - y^2}\) orbital of Cu and p orbital of O.

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