Publication date: 10th April 2024
The effects of grain boundaries (GBs) in NaSICON solid electrolytes, with a Na3Zr2Si2PO12 composition, on sodium-ion battery performance are explored in this study. It is revealed that diffusion at GBs is significantly slower than in the bulk, particularly at lower temperatures. Notably, in the direction perpendicular to GB, the diffusivity is found to be much lower, and the barriers for Na-ion transport are shown to reach close to the experimental value.[1] Local structural changes, such as faulty bonding in the Twist case, are also demonstrated by the research to substantially alter Na-ion transport by transforming the shape of the hexagonal bottleneck. This transformation results in a narrower bottleneck diameter, impacting ion movement at GB. Analysis of the electrostatic potential near GBs uncovers varying charge distributions due to these structural changes, with distinct behaviors observed in Twist and Tilt scenarios. These findings enhance our understanding of how atomic-scale interactions in NaSICON solid electrolytes influence sodium-ion battery efficiency.
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