Theoretical predictions of alkali hexazirconate (A2Zr6O13, A= Li, Na, and K) as candidates for alkali ion batteries
Keywords:
batería de iones alcalinos; simulaciones atomísticas; propiedades estructurales; band papAbstract
La transición completa a fuentes de energía renovable está limitada por su generación de
energía intermitente. La batería proporciona la portabilidad de la energía química almacenada con la capacidad de entregarla como energía eléctrica con una alta eficiencia de conversión. Los óxidos basados en la familia Andersson-Wadsley han recibido una creciente atención en su uso como ánodo de batería, debido a que presenta una estructura tipo túnel que favorece el transporte iónico. Las propiedades estructurales, electrónicas y mecánicas del Li2Zr6O13 y de los materiales desconocidos Na2Zr6O13 y K2Zr6O13 se evaluaron mediante simulaciones clásicas y cálculos DFT. El análisis de la estructura de banda electrónica señala el carácter aislante de Li2Zr6O13 y Na2Zr6O13 y el carácter semiconductor del K2Zr6O13. La reacción de intercambio iónico de Li/K, Li/Na y K/Na es energéticamente favorable para la síntesis de los materiales desconocidos K2Zr6O13 y Na2Zr6O13, respectivamente, por lo que estos compuestos pueden recomendarse como material alternativo para el almacenamiento de energía en baterías de iones.
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