Fig. 4: DFT calculations for elucidating the underlying mechanisms. | Nature Communications

Fig. 4: DFT calculations for elucidating the underlying mechanisms.

From: Nano-island-encapsulated cobalt single-atom catalysts for breaking activity-stability trade-off in Fenton-like reactions

Fig. 4

a Electrostatic potential of the material surface (blue means negatively charged, red means positively charged). b Spin charge density (the yellow area represents the spin charge). c Work function of ZnO, CoSA/Zn-ZnO, and CoSA/Zn.O-ZnO. pDOS of (d) ZnO, (e) CoSA/Zn-ZnO and (f) CoSA/Zn.O-ZnO. g PMS adsorption energy, differential charge density, and Bader charge analysis of ZnO, CoSA/Zn-ZnO, and CoSA/Zn.O-ZnO, respectively (The pink and yellow areas represent regions of electron gain and loss, respectively). h Spin-polarized d-band centers of ZnO, CoSA/Zn-ZnO, and CoSA/Zn.O-ZnO. COHP diagram for PMS adsorption of (i) ZnO and (j) CoSA/Zn.O-ZnO. k Bond dissociation energy of O-O bond in PMS on ZnO and CoSA/Zn.O-ZnO. Calculated Gibbs free energy for PMS activation on (l) ZnO and (m) CoSA/Zn.O-ZnO.

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