Fig. 3: HOMO charge density distribution on the non-solvated surface.

a Dissociative water adsorption; b Fe-hydroxylated surface; c *OOH species stabilized by ΔH; d Superoxo-like species. HOMO charge density distribution on solvated surface. e Dissociative water adsorption with adsorption of another water molecule; f Hydroxylated surface with adsorption of another water molecule; g Bi-hydroxyl group. The charge density was visualized with Vesta software82. Minimum energy pathways for (h) formation of the peroxo-like species, i restructuring of the 2nd water molecule to form the *OOH species, and (j) restructuring of the bi-hydroxyl group to form *OOH species. Source data are provided as a Source Data file. The structures of initial, transition, and final states are provided in Supplementary Data 1.