Fig. 5: Profound insights into the mechanisms underlying the formation of exclusive active species. | Nature Communications

Fig. 5: Profound insights into the mechanisms underlying the formation of exclusive active species.

From: Surface-hydroxylated single-atom catalyst with an isolated Co-O-Zn configuration achieves high selectivity in regulating active species

Fig. 5

a Electrostatic potentials of ZnO and CoSAs-ZnO surfaces (blue means negatively charged, red means positively charged). b Charge density distributions of ZnO and CoSAs-ZnO surface. c Spin charge densities of ZnO and CoSAs-ZnO (the orange area represents the spin-charge). d pDOS of ZnO, CoSAs-ZnO, PMS and PAA. e PMS and PAA adsorption energies, differential charge density, and Bader charge analysis of ZnO and CoSAs-ZnO, respectively (The pink and green areas represent regions of electron loss and gain, respectively). f Calculated Gibbs free energy for PMS activation on CoSAs-ZnO. g Reaction steps for the activation of PMS by CoSAs-ZnO to generate different active species. h Calculated Gibbs free energy for PAA activation on CoSAs-ZnO. i Reaction steps for the activation of PAA by CoSAs-ZnO to generate different active species.

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