A MODEL FOR THE CHARGE CAPACITY OF 1T-TIS2 INTERCALATED WITH LI

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. (C) 1995 John Wiley & Sons, Inc.