Artículo
First-Principles studies of silicon underpotential deposition on defective graphene and its relevance for lithium-ion battery materials
Urquiza, Maria Laura; Otero, Manuel
; Luque, Guillermina Leticia
; Barraco Diaz, Daniel Eugenio
; Leiva, Ezequiel Pedro M.
Fecha de publicación:
08/2016
Editorial:
Pergamon-Elsevier Science Ltd
Revista:
Electrochimica Acta
ISSN:
0013-4686
Idioma:
Inglés
Tipo de recurso:
Artículo publicado
Clasificación temática:
Resumen
First-principles calculations are undertaken to analyze the properties of carbon-silicon hybrid materials consisting of silicon modified graphene and defective graphene to evaluate the stability of the structure and their interactions with lithium. Underpotential shifts are determined for the different structures on defective surfaces, showing that decoration of graphene defects with a small number of silicon atoms should occur at underpotentials. Nucleation overpotentials are also determined using a thermodynamic formalism, showing that the formation of nuclei should be hindered with respect to free standing Si clusters. These results analyzes the possibility of using underpotential deposition of silicon on graphene to obtain high capacity and cycling stable material for anodes of lithium batteries.
Palabras clave:
Dft
,
Graphene
,
Lithium-Ion Batteries
,
Silicon
,
Underpotential Deposition
Archivos asociados
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Identificadores
Colecciones
Articulos(IFEG)
Articulos de INST.DE FISICA ENRIQUE GAVIOLA
Articulos de INST.DE FISICA ENRIQUE GAVIOLA
Articulos(INFIQC)
Articulos de INST.DE INVESTIGACIONES EN FISICO- QUIMICA DE CORDOBA
Articulos de INST.DE INVESTIGACIONES EN FISICO- QUIMICA DE CORDOBA
Citación
Urquiza, Maria Laura; Otero, Manuel; Luque, Guillermina Leticia; Barraco Diaz, Daniel Eugenio; Leiva, Ezequiel Pedro M.; First-Principles studies of silicon underpotential deposition on defective graphene and its relevance for lithium-ion battery materials; Pergamon-Elsevier Science Ltd; Electrochimica Acta; 208; 8-2016; 92-101
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