Relationship between network topology and negative electrode properties in Wadsley–Roth phase TiNb2O7
Abstract Wadsley–Roth phase TiNb2O7, with an octahedral network consisting of TiO6 and NbO6, 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 eff...
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| Format: | Article |
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Nature Portfolio
2024-12-01
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| Series: | NPG Asia Materials |
| Online Access: | https://doi.org/10.1038/s41427-024-00581-5 |
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| author | Naoto Kitamura Hikari Matsubara Koji Kimura Ippei Obayashi Yohei Onodera Ken Nakashima Hidetoshi Morita Motoki Shiga Yasuhiro Harada Chiaki Ishibashi Yasushi Idemoto Koichi Hayashi |
| author_facet | Naoto Kitamura Hikari Matsubara Koji Kimura Ippei Obayashi Yohei Onodera Ken Nakashima Hidetoshi Morita Motoki Shiga Yasuhiro Harada Chiaki Ishibashi Yasushi Idemoto Koichi Hayashi |
| author_sort | Naoto Kitamura |
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| description | Abstract Wadsley–Roth phase TiNb2O7, with an octahedral network consisting of TiO6 and NbO6, 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 TiNb2O7. To this end, we prepared TiNb2O7 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 TiNb2O7. |
| format | Article |
| id | doaj-art-0bdc6e0f96324057bc3f673c03288816 |
| institution | Kabale University |
| issn | 1884-4057 |
| language | English |
| publishDate | 2024-12-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | NPG Asia Materials |
| spelling | doaj-art-0bdc6e0f96324057bc3f673c032888162025-01-19T12:28:42ZengNature PortfolioNPG Asia Materials1884-40572024-12-0116111310.1038/s41427-024-00581-5Relationship between network topology and negative electrode properties in Wadsley–Roth phase TiNb2O7Naoto Kitamura0Hikari Matsubara1Koji Kimura2Ippei Obayashi3Yohei Onodera4Ken Nakashima5Hidetoshi Morita6Motoki Shiga7Yasuhiro Harada8Chiaki Ishibashi9Yasushi Idemoto10Koichi Hayashi11Department of Pure and Applied Chemistry, Faculty of Science and Technology, Tokyo University of Science, 2641 YamazakiDepartment of Pure and Applied Chemistry, Faculty of Science and Technology, Tokyo University of Science, 2641 YamazakiDepartment of Physical Science and Engineering, Nagoya Institute of Technology, Gokiso, ShowaCenter for Artificial Intelligence and Mathematical Data Science, Okayama UniversityCenter for Basic Research on Materials, National Institute for Materials Science, 1-2-1 SengenFaculty of Materials for Energy, Shimane University, 1060 Nishikawatsu-choUnprecedented-scale Data Analytics Center, Tohoku University, 468-1 Aoba, Aramaki-aza, Aoba-kuCenter for Basic Research on Materials, National Institute for Materials Science, 1-2-1 SengenCorporate Research and Development Center, Toshiba Corporation, 1 Komukai-Toshiba-cho, Saiwai-kuDepartment of Pure and Applied Chemistry, Faculty of Science and Technology, Tokyo University of Science, 2641 YamazakiDepartment of Pure and Applied Chemistry, Faculty of Science and Technology, Tokyo University of Science, 2641 YamazakiDepartment of Physical Science and Engineering, Nagoya Institute of Technology, Gokiso, ShowaAbstract Wadsley–Roth phase TiNb2O7, with an octahedral network consisting of TiO6 and NbO6, 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 TiNb2O7. To this end, we prepared TiNb2O7 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 TiNb2O7.https://doi.org/10.1038/s41427-024-00581-5 |
| spellingShingle | 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 |
| title | Relationship between network topology and negative electrode properties in Wadsley–Roth phase TiNb2O7 |
| title_full | Relationship between network topology and negative electrode properties in Wadsley–Roth phase TiNb2O7 |
| title_fullStr | Relationship between network topology and negative electrode properties in Wadsley–Roth phase TiNb2O7 |
| title_full_unstemmed | Relationship between network topology and negative electrode properties in Wadsley–Roth phase TiNb2O7 |
| title_short | Relationship between network topology and negative electrode properties in Wadsley–Roth phase TiNb2O7 |
| title_sort | relationship between network topology and negative electrode properties in wadsley roth phase tinb2o7 |
| url | https://doi.org/10.1038/s41427-024-00581-5 |
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