A Model for the Charge Capacity of lT-TiS2 Intercalated with Li

Abstract

The variation of the charge capacity of a double-Iayer lT-TiS2 model system upon increasing intercalation with lithium is examined at a molecular leve!. 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-Iayer capacitance, since it takes into account the lithium ionicity and the host-guest specific interactions.