| 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. © 1995 John Wiley & Sons, Inc. |
