IFEG   20353
INSTITUTO DE FISICA ENRIQUE GAVIOLA
Unidad Ejecutora - UE
artículos
Título:
First-Principles studies of silicon underpotential deposition on defective graphene and its relevance for lithium-ion battery materials
Autor/es:
M. LAURA URQUIZA; DANIEL BARRACO; MANUEL OTERO; EZEQUIEL LEIVA; GUILLERMINA LUQUE
Revista:
ELECTROCHIMICA ACTA
Editorial:
PERGAMON-ELSEVIER SCIENCE LTD
Referencias:
Lugar: Amsterdam; Año: 2016 vol. 208 p. 92 - 101
ISSN:
0013-4686
Resumen:
First-principles calculations are undertaken to analyze the properties of carbon-silicon hybrid materialsconsisting of silicon modified graphene and defective graphene to evaluate the stability of the structureand their interactions with lithium. Underpotential shifts are determined for the different structures ondefective surfaces, showing that decoration of graphene defects with a small number of silicon atomsshould occur at underpotentials. Nucleation overpotentials are also determined using a thermodynamicformalism, showing that the formation of nuclei should be hindered with respect to free standing Siclusters. These results analyzes the possibility of using underpotential deposition of silicon on grapheneto obtain high capacity and cycling stable material for anodes of lithium batteries.