Fig. 4: Density-functional theory (DFT) calculations reveal the nucleation sites of Al adatom and dynamic nature of the electric double layers (EDLs).

a Adsorption energy of Al on different hcp (H), fcc (F), and bridge (B) positions of Al/Ga interface compared with on pure Al and Ga surfaces. The energetically favorable adsorption near the Al/Ga boundary creates a potential nucleation site. b Differential charge density of H3 and H4 adsorption sites. The H4 site exhibits somewhat stronger localization of electrons at the Al-Ga bond, accompanied by the formation of bonds with adatom, making it the most favorable adsorption site. c The B44 site shows the disappearance of barrier at bridge position between fcc and hcp sites due to the lowering of local symmetry near the interface. d Schematic illustration of the dynamic transition in EDLs. Reaction intermediate (Al₃Cl₁₀^-) triggers reconfiguration for EMI⁺. e the intensity variation with time for Al₃Cl₁₀⁻ and EMI⁺ indicates a coordinated change for both ion species during charging (within red shade) and discharging (within blue shade).