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

Abstract Wadsley–Roth phase TiNb 2 O 7, with an octahedral network consisting of TiO 6 and NbO 6, has attracted significant attention as a negative electrode material for lithium-ion batteries in recent years owing to its excellent safety and high discharge capacity. In this work, we investigated the effect of the network structure (intermediate-range structure), which is considered to form Li + conduction pathways, on the electrode properties of TiNb 2 O 7 . To this end, we prepared TiNb 2 O 7 samples with different charge/discharge properties and generated 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) significantly degrades the negative electrode properties. In conclusion, controlling the network topology is considered the key to improving the negative electrode properties of TiNb 2 O 7 .

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Publication Details

Journal
NPG Asia Materials
Published
2024-12-10
DOI
https://doi.org/10.1038/s41427-024-00581-5
Citations
6
Primary Topic
Transition Metal Oxide Nanomaterials
Type
article
Field-Weighted Citation Impact
1.01

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article

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

Koji Kimura, Hitoshi Matsubara, Yohei Onodera, Kôichi Hayashi et al.
6 citations
NPG Asia Materials
Transition Metal Oxide Nanomaterials
1.01
article

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

Koji Kimura, Hitoshi Matsubara, Yohei Onodera, Kôichi Hayashi, Hidetoshi Morita, Naoto Kitamura, Ippei Obayashi, Yasuhiro Harada, Chiaki Ishibashi, Ken Nakashima, Yasushi Idemoto, M. Shiga
article en
6 citations

Abstract

Abstract Wadsley–Roth phase TiNb 2 O 7, with an octahedral network consisting of TiO 6 and NbO 6, has attracted significant attention as a negative electrode material for lithium-ion batteries in recent years owing to its excellent safety and high discharge capacity. In this work, we investigated the effect of the network structure (intermediate-range structure), which is considered to form Li + conduction pathways, on the electrode properties of TiNb 2 O 7 . To this end, we prepared TiNb 2 O 7 samples with different charge/discharge properties and generated 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) significantly degrades the negative electrode properties. In conclusion, controlling the network topology is considered the key to improving the negative electrode properties of TiNb 2 O 7 .

NPG Asia MaterialsVol. 16(1)
Toshiba (Japan) (JP), Tokyo University of Science (JP), Okayama University (JP), Shimane University (JP), Nagoya Institute of Technology (JP), Tohoku University (JP), National Institute for Materials Science (JP), RIKEN Center for Advanced Intelligence Project (JP)
Japan Society for the Promotion of Science
Openalex Percentile: Top 28%
Transition Metal Oxide Nanomaterials
1.01
DOIOpen Access PDFOpenAlex
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