Predicciones teóricas de hexazirconatos alcalinos (A2Zr6O13, A= Li, Na y K) como candidatos para baterías de iones alcalinos
Palavras-chave:
batería de iones alcalinos; simulaciones atomísticas; propiedades estructurales; band papResumo
The complete transition to renewable energy sources is limited by your intermittent energy
generation. The battery provides the portability of stored chemical energy with the ability to
deliver this energy as electrical energy with a high conversion efficiency. The oxide based on
the Andersson-Wadsley family has received increasing attention to use as an anode of battery
due to this structure presenting the tunnel to ionic transport. The structural, electronic, and
mechanical properties of Li2Zr6O13 and unknown materials Na2Zr6O13 and K2Zr6O13 were
evaluated using classical simulations and DFT calculations. The electronic band structure
analysis points out the insulator character of Li2Zr6O13 and Na2Zr6O13 and the semiconductor character of the K2Zr6O13 compound. The reaction ion exchange of Li/K, Li/Na, and K/Na is energetically favourable to the synthesis of the unknown materials K2Zr6O13 and Na2Zr6O13, respectively, for this reason, these compounds can be recommended as an alternative material for energy storage in ion-batteries.
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