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Mejora de la estabilidad del anión carbo-closo-dodecaborato para electrolitos de baterías de alta tensión mediante un
Nathan T Hahn1,2, Trevor J Seguin1,3, Ka-Cheong Lau1,4
1Joint Center for Energy Storage Research , Argonne , Illinois 60439 , United States.
Journal of the American Chemical Society
|July 31, 2018
Resumen
Los investigadores diseñaron una nueva sal de carba-closo-dodecaborato para mejorar el almacenamiento de energía de magnesio. La funcionalidad del anión mejoró su estabilidad anódica, allanando el camino para los electrolitos avanzados de la batería.
Área de la Ciencia:
- Ciencias de los materiales
- La electroquímica
- Química computacional
Sus antecedentes:
- La optimización de electrolitos es crucial para futuras aplicaciones de almacenamiento de energía.
- El ajuste de las interacciones intermoleculares permite electrolitos de diseño con propiedades mejoradas.
- El almacenamiento de energía del magnesio (Mg) requiere electrolitos con alta estabilidad anódica.
Objetivo del estudio:
- Diseñar racionalmente y seleccionar computacionalmente una nueva sal a base de carba-closo-dodecaborato para el almacenamiento de energía de Mg.
- Para mejorar la estabilidad anódica de los aniones carba-closo-dodecaborato.
- Investigar el impacto de la funcionalización aniónica en las propiedades electroquímicas.
Principales métodos:
- Análisis electroquímico experimental de la oxidación del anión carba-closo-dodecaborato en varios disolventes.
- Selección computacional de los aniones funcionalizados de carba-closo-dodecaborato.
- Validación experimental de las predicciones computacionales de los derivados fluorados.
Principales resultados:
- El anión de origen carba-closo-dodecaborato exhibe una oxidación anódica a 4,6 V frente a Mg 0/2+.
- Los disolventes como el acetonitrilo y el 3-metilsulfolano facilitan la oxidación, formando películas pasivas.
- La funcionalización con fluoro o grupos trifluorometilo aumentó la estabilidad oxidativa y disminuyó el emparejamiento iónico.
- La validación experimental confirmó la ventana electroquímica ampliada para el fluorocarbodocaborato.
Conclusiones:
- El diseño racional y la selección computacional identificaron derivados prometedores de carba-closo-dodecaborato para el almacenamiento de energía de Mg.
- La funcionalización aniónica es una estrategia efectiva para mejorar la estabilidad anódica.
- Investigaciones adicionales evaluarán estos derivados para el rendimiento de almacenamiento de energía y transporte iónico.
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