Abstract
Based on the density functional theory, we propose a promising cathode material, Na2Fe3(SO4)4, applicable for sodium-ion batteries. The crystal structure, stability, average voltage, and diffusion mechanism are carefully investigated to evaluate the electrochemical properties. The proposed material exhibits a high voltage of 4.0 V during the Na extraction. A small polaron is proved to be formed preferably at the first nearest Fe sites to Na vacancy and simultaneously accompanies the Na vacancy during its migration. Four elementary diffusion processes of the polaron–Na vacancy complexes, namely two parallel and two crossing processes, have been explored. The significant difference of activation energies between parallel and crossing processes suggests the substantial effect of the small polaron migration on the Na vacancy diffusion. We found that the parallel process along the [001] direction has the lowest activation energy of 808 meV, implying that the Na vacancy preferably diffuses in a zigzag pathway along the [001] direction.
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