著者

Ohara Koji Mitsui Akio Mori Masahiro Onodera Yohei Shiotani Shinya Koyama Yukinori Orikasa Yuki Murakami Miwa Shimoda Keiji Mori Kazuhiro Fukunaga Toshiharu Arai Hajime Uchimoto Yoshiharu Ogumi Zempachi

出版者

Nature Publishing Group

雑誌

Scientific reports (ISSN:20452322)

巻号頁・発行日

vol.6, 2016-02-19

被引用文献数

107

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次世代硫化物ガラス電解質の構造解明に成功 -複雑なガラス構造中のリチウムイオン伝導制御に期待-. 京都大学プレスリリース. 2016-02-22.The atomic and electronic structures of binary Li2S-P2S5 glasses used as solid electrolytes are modeled by a combination of density functional theory (DFT) and reverse Monte Carlo (RMC) simulation using synchrotron X-ray diffraction, neutron diffraction, and Raman spectroscopy data. The ratio of PSx polyhedral anions based on the Raman spectroscopic results is reflected in the glassy structures of the 67Li2S-33P2S5, 70Li2S-30P2S5, and 75Li2S-25P2S5 glasses, and the plausible structures represent the lithium ion distributions around them. It is found that the edge sharing between PSx and LiSy polyhedra increases at a high Li2S content, and the free volume around PSx polyhedra decreases. It is conjectured that Li(+) ions around the face of PSx polyhedra are clearly affected by the polarization of anions. The electronic structure of the DFT/RMC model suggests that the electron transfer between the P ion and the bridging sulfur (BS) ion weakens the positive charge of the P ion in the P2S7 anions. The P2S7 anions of the weak electrostatic repulsion would causes it to more strongly attract Li(+) ions than the PS4 and P2S6 anions, and suppress the lithium ionic conduction. Thus, the control of the edge sharing between PSx and LiSy polyhedra without the electron transfer between the P ion and the BS ion is expected to facilitate lithium ionic conduction in the above solid electrolytes.

著者

Orikasa Yuki Masese Titus Koyama Yukinori Mori Takuya Hattori Masashi Yamamoto Kentaro Okado Tetsuya Huang Zhen-Dong Minato Taketoshi Tassel Cédric Kim Jungeun Kobayashi Yoji Abe Takeshi Kageyama Hiroshi Uchimoto Yoshiharu

出版者

Nature Publishing Group

雑誌

Scientific reports (ISSN:20452322)

巻号頁・発行日

vol.4, 2014-07-11

被引用文献数

288

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高エネルギー密度・高安全性・低コスト二次電池の開発に成功 -リチウムからマグネシウム金属へ-. 京都大学プレスリリース. 2014-07-11.

著者

Nishijima Motoaki Ootani Takuya Kamimura Yuichi Sueki Toshitsugu Esaki Shogo Murai Shunsuke Fujita Koji Tanaka Katsuhisa Ohira Koji Koyama Yukinori Tanaka Isao

出版者

Nature Publishing Group

雑誌

Nature communications (ISSN:20411723)

巻号頁・発行日

vol.5, 2014-08-01

被引用文献数

106

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革新的材料設計手法により超長寿命2次電池開発に成功 -多数の高精度計算データを活用して材料開発を大幅に加速-. 京都大学プレスリリース. 2014-07-30.