QUANTUM CHEMICAL MODEL FOR LITHIUM ELECTROCHEMICAL INTERCALATION INTO MOLYBDENUM DISULFIDE

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...

Descripción completa

Guardado en:

Detalles Bibliográficos
Autores principales:	Mendizábal,Fernando, Santa Ana,María Angélica, Benavente,Eglantina, González,Guillermo
Lenguaje:	English
Publicado:	Sociedad Chilena de Química 2003
Materias:	Electron chemical potential quantum chemical model molydenum disulfide electrochemical charge capacity lithium intercalation
Acceso en línea:	http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072003000400011
Etiquetas:	Agregar Etiqueta Sin Etiquetas, Sea el primero en etiquetar este registro!

id	oai:scielo:S0717-97072003000400011
record_format	dspace
spelling	oai:scielo:S0717-970720030004000112004-04-26QUANTUM CHEMICAL MODEL FOR LITHIUM ELECTROCHEMICAL INTERCALATION INTO MOLYBDENUM DISULFIDEMendizábal,FernandoSanta Ana,María AngélicaBenavente,EglantinaGonzález,Guillermo Electron chemical potential quantum chemical model molydenum disulfide electrochemical charge capacity lithium intercalation 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 spaceinfo:eu-repo/semantics/openAccessSociedad Chilena de QuímicaJournal of the Chilean Chemical Society v.48 n.4 20032003-12-01text/htmlhttp://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072003000400011en10.4067/S0717-97072003000400011
institution	Scielo Chile
collection	Scielo Chile
language	English
topic	Electron chemical potential quantum chemical model molydenum disulfide electrochemical charge capacity lithium intercalation
spellingShingle	Electron chemical potential quantum chemical model molydenum disulfide electrochemical charge capacity lithium intercalation Mendizábal,Fernando Santa Ana,María Angélica Benavente,Eglantina González,Guillermo QUANTUM CHEMICAL MODEL FOR LITHIUM ELECTROCHEMICAL INTERCALATION INTO MOLYBDENUM DISULFIDE
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
author	Mendizábal,Fernando Santa Ana,María Angélica Benavente,Eglantina González,Guillermo
author_facet	Mendizábal,Fernando Santa Ana,María Angélica Benavente,Eglantina González,Guillermo
author_sort	Mendizábal,Fernando
title	QUANTUM CHEMICAL MODEL FOR LITHIUM ELECTROCHEMICAL INTERCALATION INTO MOLYBDENUM DISULFIDE
title_short	QUANTUM CHEMICAL MODEL FOR LITHIUM ELECTROCHEMICAL INTERCALATION INTO MOLYBDENUM DISULFIDE
title_full	QUANTUM CHEMICAL MODEL FOR LITHIUM ELECTROCHEMICAL INTERCALATION INTO MOLYBDENUM DISULFIDE
title_fullStr	QUANTUM CHEMICAL MODEL FOR LITHIUM ELECTROCHEMICAL INTERCALATION INTO MOLYBDENUM DISULFIDE
title_full_unstemmed	QUANTUM CHEMICAL MODEL FOR LITHIUM ELECTROCHEMICAL INTERCALATION INTO MOLYBDENUM DISULFIDE
title_sort	quantum chemical model for lithium electrochemical intercalation into molybdenum disulfide
publisher	Sociedad Chilena de Química
publishDate	2003
url	http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072003000400011
work_keys_str_mv	AT mendizabalfernando quantumchemicalmodelforlithiumelectrochemicalintercalationintomolybdenumdisulfide AT santaanamariaangelica quantumchemicalmodelforlithiumelectrochemicalintercalationintomolybdenumdisulfide AT benaventeeglantina quantumchemicalmodelforlithiumelectrochemicalintercalationintomolybdenumdisulfide AT gonzalezguillermo quantumchemicalmodelforlithiumelectrochemicalintercalationintomolybdenumdisulfide
_version_	1718445331278987264

QUANTUM CHEMICAL MODEL FOR LITHIUM ELECTROCHEMICAL INTERCALATION INTO MOLYBDENUM DISULFIDE

Ejemplares similares