Unveiling the charge migration mechanism in Na2O2: implications for sodium-air batteries

Physical Chemistry Chemical Physics : PCCP
Rafael B AraujoRajeev Ahuja

Abstract

Metal-air batteries have become promising candidates for modern energy storage due to their high theoretical energy density in comparison to other storage devices. The lower overpotential of Na compared with Li makes Na-air batteries more efficient in terms of battery lifetime. Additionally, the abundance of Na over Li is another advantage for Na batteries compared to Li batteries. Na2O2 is one of the main products of sodium-air battery reactions. The efficiency of air cells is always related to the charge transport mechanisms in the formed product. To unveil these diffusion mechanisms in one of the main products of the cell reaction Na-O2 we systematically investigate the mobility of charge carriers as well as the electronic structural properties of sodium peroxide. The framework of the density functional theory based on hybrid functional approach is used to study the mobility of charge carriers and intrinsic defects in Na2O2. Our calculations reveal that the formation of small electron and hole polarons is preferentially occurring over the delocalized state in the crystal structure of Na2O2. The migration of these small polarons displays activation energies of about 0.92 eV and 0.32 eV for the electron and hole polarons respe...Continue Reading

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Citations

Apr 24, 2018·Physical Chemistry Chemical Physics : PCCP·Zhixiao LiuPartha P Mukherjee
Feb 24, 2020·The Journal of Chemical Physics·Natei Ermias BentiTejs Vegge
May 4, 2017·Physical Chemistry Chemical Physics : PCCP·Shunchao MaZhangquan Peng
Mar 8, 2017·The Journal of Physical Chemistry Letters·Zhixiao LiuPartha P Mukherjee
Sep 22, 2020·Inorganic Chemistry·Chun-Hai WangBrendan J Kennedy

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