First-principles calculations of formation energy and energy barrier were done to examine theenergetics of alkali metal graphite intercalation compounds (AM-GICs). The results showed that Li, Kcan be intercalated into the graphite layer under the high intercalated density, while Na was hardlyintercalated into it, which was due to the energetic instability of Na-GICs. In addition, the ion jumpsbetween sites in the graphite presented that Na can hardly move in ordered graphite layers, while Kcan move smoothly. Therefore, it can be expected that K-GICs will be an advantaged alternative as thebattery anode material in theory.
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