Fig. 5: The orbital interaction between adsorbed LiO₂ and catalyst (Pd and Pd₇₂Co₂₈), and Gibbs free energy profiles.

a, b The DOSs for the orbital hybridization between Pd 4 d orbitals and adsorbed LiO₂ for Pd (a) and Pd₇₂Co₂₈ (b). c, d A schematic representation of the hybridization between LiO₂ and Pd (or Pd₇₂Co₂₈) 4 d orbitals. e, f The difference charge density of LiO₂ adsorption on Pd₇₂Co₂₈ (e) and Pd (f), visualized using an isosurface of 0.005 e/Bohr³. The yellow and cyan isosurfaces indicate the gain and loss of electrons, respectively. g, h The Gibbs free energy profiles of Pd₇₂Co₂₈ and Pd at various potentials. i Phase diagram of the positive electrode reaction on the Pd and Pd₇₂Co₂₈.