Article Relationship between network topology and negative electrode properties in Wadsley–Roth phase TiNb2O7

Naoto Kitamura ; Hikari Matsubara ; Koji Kimura ; Ippei Obayashi ; Yohei Onodera SAMURAI ORCID (National Institute for Materials ScienceROR) ; Ken Nakashima ; Hidetoshi Morita ; Motoki Shiga SAMURAI ORCID (National Institute for Materials ScienceROR) ; Yasuhiro Harada ; Chiaki Ishibashi ; Yasushi Idemoto ; Koichi Hayashi

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Naoto Kitamura, Hikari Matsubara, Koji Kimura, Ippei Obayashi, Yohei Onodera, Ken Nakashima, Hidetoshi Morita, Motoki Shiga, Yasuhiro Harada, Chiaki Ishibashi, Yasushi Idemoto, Koichi Hayashi. Relationship between network topology and negative electrode properties in Wadsley–Roth phase TiNb2O7. NPG Asia Materials. 2024, 16 (), 62. https://doi.org/10.1038/s41427-024-00581-5
SAMURAI

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(abstract)

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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Keyword: lithium-ion batteries, persistent homology

Date published: 2024-12-10

Publisher: Springer Science and Business Media LLC

Journal:

  • NPG Asia Materials (ISSN: 18844049) vol. 16 62

Funding:

  • MEXT | Japan Society for the Promotion of Science 20H05880
  • MEXT | Japan Society for the Promotion of Science 20H05881
  • MEXT | Japan Society for the Promotion of Science 20H05884
  • MEXT | Japan Society for the Promotion of Science 19KK0068
  • MEXT | Japan Society for the Promotion of Science 20H05881
  • MEXT | Japan Society for the Promotion of Science 20H05884
  • MEXT | Japan Society for the Promotion of Science 20H05884
  • MEXT | Japan Society for the Promotion of Science 20H05881

Manuscript type: Publisher's version (Version of record)

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First published URL: https://doi.org/10.1038/s41427-024-00581-5

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Updated at: 2024-12-18 16:30:39 +0900

Published on MDR: 2024-12-18 16:30:39 +0900

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