fig12

Figure 12. Theoretical calculation mode and the relevant mechanism analysis. (A) DFT calculation of the surface atom self-diffusion barrier on different Zn planes^[48]. Copyright 2024, National Academy of Sciences. (B) The calculated binding energies of Zn²⁺-H₂O, Zn²⁺-C₅CN, and Zn²⁺-C₅SeCN. MD snapshots of C₅SeCN and [Zn(H₂O)₆]²⁺ at 2,000 ps with molecule design features illustrated. Calculated HOMO and LUMO energy levels of H₂O and C₅SeCN molecules^[8]. Copyright 2024, Wiley. (C) COMSOL simulation of current density distribution, and Zn²⁺ concentration and morphology evolution of the Bi@Zn powder anode during plating^[150]. Copyright 2024, The Royal Society of Chemistry.