The transport of H+, Li+, and Na+ cations over hydrated and non-hydrated surfaces was modelled by using the MNDO technique in the cluster approximation. The geometrical characteristics of the conduction channels, the activation barriers across migration routes, and the charges on cations during their migration along conduction channels, were calculated. The change in the activation energy for cationic conduction over a non-hydrated surface was shown to be related to changes in the ionic radii of the cations. On hydrated surfaces, the migration of Li and Na ions slowed down, while the activation energy for proton conduction decreased appreciably.

T.S.Zyubina, J.A.Dobrovolskii: Elektrokhimiya, 1995, 31[12], 1384-8 (Russian Journal of Electrochemistry, 1995, 31[12], 1280-4)