Abstract
Despite their numerous benefits, the use of solid-polymer electrolytes, such as polyethylene oxide (PEO), in next-generation Li-ion batteries is constrained by their lower ionic conductivity. To overcome this bottleneck and design materials with higher conductivity, it is important to elucidate the underlying atomistic mechanisms of Li-ion adsorption in such materials. Here, we have performed a comprehensive statistical analysis of the interaction of Li and Li+ at numerous locations in crystalline and amorphous PEO. Our in-depth analysis of the Li–O bonding environment using ab initio calculations reveals that Li/Li+ can bind with more number of oxygen atoms in amorphous PEO compared to crystalline case. The maximum value of coordination number, that is, the number of oxygen atoms bonded with Li/Li+ is 3 for crystalline PEO and 5 for amorphous PEO. This can be attributed to the access to more neighboring oxygen atoms in amorphous PEO. Binding energy calculations reveal that the interaction of Li and Li+ s...
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