A model for the charge capacity of lT-TiS2 intercalated with Li

Abstract

The variation of the charge capacity of a double-layer 1T-TiS2 model system upon increasing intercalation with Lithium is examined at a molecular level. The charge capacity is modeled through the global hardness index of density functional theory. The results obtained qualitatively reproduce the experimental trend observed in the voltage-composition variation curve in this system. Comparison with previous theoretical models show that the present approach may give a more complete information about the double-layer capacitance, since it takes into account the Lithium ionicity and the host-guest specific interactions