A density functional theory study on the origin of lithium-montmorillonite's conductivity at low water content: A first investigation

The nature of electric charge carriers of Lithium-montmorillonite at low water content has been investigated using density functional theory (DFT) calculation. Results show that in the presence of H2O molecule, the Li easily migrates from the MMT surface to a distance above the surface with the barrier for Li migration of 0.09 eV. We found the possibility of Li as charge carrier in the H2O/Li-montmorillonite.

► We model H2O/Li-montmorillonite structure.
► We elucidate the nature of Li-montmorillonite conductivity at low water content (2 wt.% water content).
► We report a cation as electric charge carrier in H2O/Li-montmorillonite.