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 s ystem upon increasing intercalation with Lithium is examined at a mole cular level. The charge capacity is modeled through the global hardnes s index of density functional theory. The results obtained qualitative ly reproduce the experimental trend observed in the voltage-compositio n variation curve in this system. Comparison with previous theoretical models show that the present approach may give a more complete inform ation about the double-layer capacitance, since it takes into account the Lithium ionicity and the host-guest specific interactions. (C) 199 5 John Wiley & Sons, Inc.