Resumen de Quantum chemical model for lithium electrochemical intercalation into molybdenum disulfide
Fernando Mendizabal, María Angélica Santa Ana, Eglantina Benavente, Guillermo González
Voltage- and incremental charge capacity-composition curves for the electrochemical formation of intercalates Li xMoS2 were analyzed at the molecular level by developing a quantum chemical model focused on the variation of the electron chemical potential. Experimentally observed trends of the charge capacity in the range 0x0.6 are successfully described by the global hardness index as defined within the density functional theory. Contrasting with classical descriptions like the gas lattice model assuming complete lithium-MoS2 one electron transfer, proposed model leads, agreeing with previous experimental evidence, to a system in which electron density is partially retained in the lithium atom. The model permits moreover to identify a sequence of octahedral and tetrahedral sites as the more favorable migration pathway for the diffusion of lithium through the interlaminar space
