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Relationship between network topology and negative electrode properties in Wadsley–Roth phase TiNb2O7
Wadsley–Roth phase TiNb2O7 with an octahedral network consisting of TiO6 and NbO6 has
attracted significant attention as a negative electrode material of lithium ion batteries in recent
years owing to its high safety and high discharge capacity. In this article, we investigated the
effect of the network structure (intermediate-range structure), which is considered to form Li+
conduction pathways, on the electrode properties of TiNb2O7. To this end, we prepared TiNb2O7
samples with different charge/discharge properties, and generated the atomic configurations that
simultaneously reproduce both total scattering and Bragg profile data. Topological analyses based
on persistent homology demonstrated that the network disorder hidden in the average structure
(crystal structure) degrades significantly the negative electrode properties. In conclusion,
controlling the network topology is considered as the key to improving the negative electrode
properties of TiNb2O7.
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- 10/12/2024
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