| dc.creator | Mendizábal,Fernando | |
| dc.creator | Santa Ana,María Angélica | |
| dc.creator | Benavente,Eglantina | |
| dc.creator | González,Guillermo | |
| dc.date | 2003-12-01 | |
| dc.date.accessioned | 2020-02-17T15:31:58Z | |
| dc.date.available | 2020-02-17T15:31:58Z | |
| dc.identifier | https://scielo.conicyt.cl/scielo.php?script=sci_arttext&pid=S0717-97072003000400011 | |
| dc.identifier.uri | https://revistaschilenas.uchile.cl/handle/2250/129940 | |
| dc.description | 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 0<x<0.6 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 | |
| dc.format | text/html | |
| dc.language | en | |
| dc.publisher | Sociedad Chilena de Química | |
| dc.relation | 10.4067/S0717-97072003000400011 | |
| dc.rights | info:eu-repo/semantics/openAccess | |
| dc.source | Journal of the Chilean Chemical Society v.48 n.4 2003 | |
| dc.subject | Electron chemical potential | |
| dc.subject | quantum chemical model | |
| dc.subject | molydenum disulfide | |
| dc.subject | electrochemical charge capacity | |
| dc.subject | lithium intercalation | |
| dc.title | QUANTUM CHEMICAL MODEL FOR LITHIUM ELECTROCHEMICAL INTERCALATION INTO MOLYBDENUM DISULFIDE | |
