Figure 11.

(left) Simulation domain for Fe/Ni heterometallic surface. (right) Hydrogen evolution snapshot at 0.2 ns during the simulation on an electrocatalytic surface (purple: potassium, blue: nickel, red: oxygen, white: hydrogen, and brown: iron atoms). After getting in contact with the heterometallic surface, water (H₂O) splits into H⁺ and OH⁻ ions, which further leads to the formation of hydrogen molecules (H₂), as shown by the arrowheads. Reprinted with permission from [43].