The solvent influence on the electrochemical transfer of divalent ions Original Research Article

The deposition of a divalent ion from an aqueous solution onto a surface is investigated by molecular dynamics. The interaction between the ion and the water molecules has been chosen such that it resembles Zn2+; in particular it favours an octahedral configuration. The minimum of the potential of mean force experienced by the divalent ion lies just outside the first water layer. This is due to the strongly bound solvation shell. In contrast, for the monovalent ion solvation favours a position within the first layer. Possible consequences for the total free energy of transfer and the course of the overall reduction of the divalent ion are discussed.