Papers - TANIBATA Naoto
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Applying the HSAB design principle to the 3.5 V-class all-solid-state Li-ion batteries with a chloride electrolyte Reviewed
Naoto Tanibata, Shuta Takimoto, Shin Aizu, Hayami Takeda, Masanobu Nakayama
Journal of Materials Chemistry A 10 ( 39 ) 20756 - 20760 2022.09
Authorship：Lead author, Corresponding author Language：English Publishing type：Research paper (scientific journal) Publisher：ROYAL SOC CHEMISTRY
All-solid-state Li-ion batteries are expected to be the next generation of batteries with a high energy density and safety. However, for Li-ion batteries to endure high-voltage operations, the decomposition of solid electrolytes must be suppressed first. A high potential at the cathode tends to promote battery degradation because of the oxidation of the cathode electrolyte. This study aims to achieve the high-potential operation of all-solid-state batteries using LiAlCl4 as a chloride electrolyte with a high oxidation resistance. However, batteries with commonly used oxide electrodes (e.g., LiFePO4) exhibit low capacity (∼0.5 mA h g−1), despite having working potentials less than the oxidation potential of LiAlCl4. First-principles calculations and 27Al MAS-NMR measurements suggest that acid–base reactions based on the hard and soft acid–base (HSAB) rule occur between the electrode and the electrolyte. In contrast, a high voltage of ∼3.65 V (vs. Li+/Li) and high-capacity utilisation (reversible capacity ∼100 mA h g−1) are observed at room temperature by combining the same chloride electrode (Li2FeCl4) without side reactions between these chlorides. These results indicate that material design based on the HSAB rule is also instructive when considering electrode/electrolyte material combinations, which realizes a 3.5 V-class all-solid-state Li-ion battery.
DOI： 10.1039/D2TA05152D
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Metastable Chloride Solid Electrolyte with High Formability for Rechargeable All-Solid-State Lithium Metal Batteries Reviewed
Naoto Tanibata, Shuta Takimoto, Koki Nakano, Hayami Takeda, Masanobu Nakayama, Hirofumi Sumi
ACS Materials Letters 2 ( 8 ) 880 - 886 2020.08
Authorship：Lead author, Corresponding author Language：English Publishing type：Research paper (scientific journal) Publisher：American Chemical Society ({ACS})
Dense solid electrolytes in all-solid-state Li batteries are expected to suppress Li dendrite phenomena that prevent the application of high-energy-density Li metal electrodes. However, voids and cracks in sintered electrolytes still permit short-circuiting due to Li dendrites. This study aimed to investigate solid electrolytes with high formability in which green compacts can prevent Li dendrites. Li+ ion migration energies, bulk moduli, and energies above the hull were comprehensively investigated using first-principles and classical force field calculations as the indicators for ionic conductivity, formability, and thermodynamic stability. The 231 compounds containing Li and Cl listed in the Materials Project database were studied due to their high polarizability and weak Coulombic interaction with Li+ ions. Among them, monoclinic LiAlCl4 (LAC, S.G.: P121/c1) was focused on, owing to its low values of all three indicators. A mechanochemical synthesis was attempted to prepare the metastable phase, where Li ions occupy the interstitial sites, not just the original sites, because the computation for the migration energy suggested conductive pathways between the original Li sites. XRD and 7Li-MAS NMR measurements indicated that the mechanochemically synthesized LAC possessed a monoclinic host structure, while 2.5% Li occupied interstitial tetrahedral sites. Impedance measurements showed that the LAC green compacts exhibited an ionic conductivity of 2.1 × 10–5 S cm–1, 20 times higher than the conventional solid-state synthesized LAC at room temperature. The conductivity was more than one order of magnitude higher than that of garnet-type Li6.6La3Zr1.6Ta0.4O12 (LLZT), which has been attractive for the application of the sintered body for Li metal electrodes. The SEM observations and distribution of relaxation times analysis indicated that dense LAC green compacts with large necking between the particles contributed minimal grain-boundary resistance (7.5%) to the total resistance, while the LLZT green compacts contributed almost completely (99%). Li metal symmetric cells using the LAC pellet showed good cycle performance without short-circuiting and an overvoltage increase for 70 cycles at a current density of 0.1 mA cm–2, while short circuiting occurred at the 1st cycle in the LLZT cells.
File： Manuscript file.pdf
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Nanotube-structured Na2V3O7 as a Cathode Material for Sodium-Ion Batteries with High-rate and Stable Cycle Performances Reviewed International journal
Naoto Tanibata, Yuki Kondo, Shohei Yamada, Masaki Maeda, Hayami Takeda, Masanobu Nakayama, Toru Asaka, Ayuko Kitajou, Shigeto Okada
Scientific Reports 8 ( 1 ) 17199 - 17199 2018.11
Authorship：Lead author, Corresponding author Language：English Publishing type：Research paper (scientific journal) Publisher：Springer Nature
© 2018, The Author(s). Sodium ion batteries meet the demand for large-scale energy storage, such as in electric vehicles, due to the material abundance of sodium. In this report, nanotube-type Na2V3O7 is proposed as a cathode material because of its fast sodium diffusivity, an important requirement for sodium ion batteries, through the investigation of ~4300 candidates via a high-throughput computation. High-rate performance was confirmed, showing ~65% capacity retention at a current density of 10C at room temperature, despite the large particle size of >5 μm. A good cycle performance of ca. 94% in capacity retention after 50 cycles was obtained owing to a small volumetric change of <0.4%.
File： s41598-018-35608-9.pdf
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Causal Analysis of Factors for Li Ionic Conductivity in Olivine-Type LiMXO<sub>4</sub> Materials Using LiNGAM Reviewed
Koichi Gocho, Masato Hamaie, Naoto Tanibata, Hayami Takeda, Masanobu Nakayama, Masayuki Karasuyama, Ryo Kobayashi
The Journal of Physical Chemistry C 2025.01
Language：English Publishing type：Research paper (scientific journal) Publisher：American Chemical Society (ACS)
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Fast Anion Redox by Amorphization in Sodium-Ion Batteries Reviewed
Naoto Tanibata, Sayaka Kondo, Suzuno Akatsuka, Hayami Takeda, Masanobu Nakayama
Chemistry of Materials 37 ( 1 ) 303 - 312 2024.12
Authorship：Lead author, Corresponding author Language：English Publishing type：Research paper (scientific journal) Publisher：American Chemical Society (ACS)
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Deep learning based emulator for predicting voltage behaviour in lithium ion batteries Reviewed
Kanato Oka, Naoto Tanibata, Hayami Takeda, Masanobu Nakayama, Syuto Noguchi, Masayuki Karasuyama, Yoshiya Fujiwara, Takuhiro Miyuki
Scientific Reports 14 ( 1 ) 28905 2024.11
Language：English Publishing type：Research paper (scientific journal) Publisher：Springer Science and Business Media LLC
Abstract
This study presents a data-driven battery emulator using long short-term memory deep learning models to predict the charge–discharge behaviour of lithium-ion batteries (LIBs). This study aimed to reduce the economic costs and time associated with the fabrication of large-scale automotive prototype batteries by emulating their performance using smaller laboratory-produced batteries. Two types of datasets were targeted: simulation data from the Dualfoil model and experimental data from liquid-based LIBs. These datasets were used to accurately predict the voltage profiles from the arbitrary inputs of various galvanostatic charge–discharge schedules. The results demonstrated high prediction accuracy, with the coefficient of determination scores reaching 0.98 and 0.97 for test datasets obtained from the simulation and experiments, respectively. The study also confirmed the significance of state-of-charge descriptors and inferred that a robust model performance could be achieved with as few as five charge–discharge training datasets. This study concludes that data-driven emulation using machine learning can significantly accelerate the battery development process, providing a powerful tool for reducing the time and economic costs associated with the production of large-scale prototype batteries.DOI： 10.1038/s41598-024-80371-9
Other Link： https://www.nature.com/articles/s41598-024-80371-9
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Prediction of Li-ion conductivity in Ca and Si co-doped LiZr2(PO4)3 using a denoising autoencoder for experimental data Reviewed
Yumika Yokoyama, Shuto Noguchi, Kazuki Ishikawa, Naoto Tanibata, Hayami Takeda, Masanobu Nakayama, Ryo Kobayashi, Masayuki Karasuyama
APL Materials 2024.11
Language：English Publishing type：Research paper (scientific journal)
DOI： 10.1063/5.0231411
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Investigation of Effect of Heterovalent Element Doping on Ionic Conductivity in Li3InCl6 System Using Neural-network Potential Reviewed
Takeshi USAMI, Koichi GOCHO, Naoto TANIBATA, Hayami TAKEDA, Masanobu NAKAYAMA
Electrochemistry 92 ( 11 ) 117001 - 117001 2024.11
Language：English Publishing type：Research paper (scientific journal) Publisher：The Electrochemical Society of Japan
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Universal Neural Network Potential-Driven Molecular Dynamics Study of CO<sub>2</sub>/O<sub>2</sub> Evolution at the Ethylene Carbonate/Charged–Electrode Interface Reviewed
Motoki Horibe, Naoto Tanibata, Hayami Takeda, Masanobu Nakayama
ACS Applied Materials & Interfaces 16 ( 40 ) 53621 - 53630 2024.09
Language：English Publishing type：Research paper (scientific journal) Publisher：American Chemical Society (ACS)
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Universal-neural-network-potential molecular dynamics for lithium metal and garnet-type solid electrolyte interface Reviewed
Rinon Iwasaki, Naoto Tanibata, Hayami Takeda, Masanobu Nakayama
Communications Materials 5 ( 1 ) 148 2024.08
Language：English Publishing type：Research paper (scientific journal) Publisher：Springer Science and Business Media LLC
Abstract
All-solid-state Li-metal batteries can conceivably improve the safety and extend the driving ranges of electric vehicles. In this regard, the garnet-type solid electrolyte Li<sub>7</sub>La<sub>3</sub>Zr<sub>2</sub>O<sub>12</sub> (LLZ) has garnered considerable attention because of its high Li-ion conductivity and nonreactivity towards molten Li metal. Here, we perform molecular dynamics (MD) simulations using a universal neural network potential (UNNP) to analyse the Li-ion exchange at the LLZ/Li interface at the atomic scale. The UNNP-MD calculations show that Li ions traverse the LLZ/Li interface and that excess Li ions relative to the stoichiometric composition accumulate in an approximately 1 nm-thick zone near the LLZ phase interface, signifying the formation of a space-charge layer. Electronic structural analysis of the UNNP-MD-derived configuration, performed using density functional theory calculations, reveals band bending near the LLZ phase interface and the simultaneous suppression of Li metal reduction. These findings can help expedite the development of rationally designed all-solid-state Li-metal batteries.DOI： 10.1038/s43246-024-00595-0
Other Link： https://www.nature.com/articles/s43246-024-00595-0
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Effect of synthesis process on the Li-ion conductivity of LiTa<sub>2</sub>PO<sub>8</sub> solid electrolyte materials for all-solid-state batteries Reviewed
Hayami Takeda, Miki Shibasaki, Kento Murakami, Miki Tanaka, Keisuke Makino, Naoto Tanibata, Hirotaka Maeda, Masanobu Nakayama
Energy Advances 3 ( 9 ) 2238 - 2244 2024.07
Language：English Publishing type：Research paper (scientific journal) Publisher：Royal Society of Chemistry (RSC)
Tailoring grain boundary resistivity in LiTa<sub>2</sub>PO<sub>8</sub> for improved ionic conductivity, offering insights into enhancing the performance of oxide solid electrolytes for safer all-solid-state batteries.
DOI： 10.1039/d4ya00180j
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Guidelines for designing high-deformability materials for all-solid-state lithium-ion batteries Reviewed
Naoto Tanibata, Shin Aizu, Misato Koga, Hayami Takeda, Ryo Kobayashi, Masanobu Nakayama
Journal of Materials Chemistry A 12 15601 - 15607 2024.06
Authorship：Lead author, Corresponding author Language：English Publishing type：Research paper (scientific journal) Publisher：Royal Society of Chemistry (RSC)
Shear modulus G is a useful screening index and design guideline for high deformability, including for dense pellets and/or negligible particle grain boundary in compressed pellets, which are especially required for all-solid-state batteries.
DOI： 10.1039/d4ta02328e
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Influence of atmospheric moisture on the gas evolution tolerance of halide solid electrolytes Reviewed
Takeshi Usami, Naoto Tanibata, Hayami Takeda, Masanobu Nakayama
Journal of Solid State Electrochemistry 2024.04
Language：English Publishing type：Research paper (scientific journal) Publisher：Springer Science and Business Media LLC
Abstract
Much attention has been paid on research and development on solid electrolytes for all-solid-state Li batteries. Although halide solid electrolytes such as Li<sub>3</sub>YCl<sub>6</sub> and Li<sub>3</sub>InCl<sub>6</sub> are promising due to fast Li ion conductivity and oxidation-resistant against positive electrode, a better understanding of their reactivity with atmospheric H<sub>2</sub>O is required for commercialization. In this study, the gas evolution tolerances of Li<sub>3</sub>YCl<sub>6</sub> and Li<sub>3</sub>InCl<sub>6</sub> were investigated. Temperature-programmed desorption mass spectrometry (TPD-MS) experiments at dew points below − 60 °C and gas detector tube experiments at dew points of − 30 °C both revealed significant differences in the H<sub>2</sub>O and HCl evolution behavior of Li<sub>3</sub>YCl<sub>6</sub> and Li<sub>3</sub>InCl<sub>6</sub>. In TPD-MS, the onset temperature of HCl evolution for Li<sub>3</sub>YCl<sub>6</sub> (~ 100 °C) was significantly lower than that for Li<sub>3</sub>InCl<sub>6</sub> (~ 220 °C), indicating that Li<sub>3</sub>InCl<sub>6</sub> solid electrolytes have superior gas evolution tolerance. This difference may be attributable to differences in the retention of H<sub>2</sub>O derived from the material synthesis stage and from contact with the atmosphere during the measurements. In particular, based on first-principles calculations, the low-temperature HCl evolution observed in Li<sub>3</sub>YCl<sub>6</sub> was ascribed to the partial replacement of Cl<sup>−</sup> ions by OH<sup>−</sup> ions upon contamination with trace H<sub>2</sub>O. Because the heating and drying of solid electrolytes (including slurries) are inevitable processes during battery manufacturing, these findings can aid in the rational design of halide solid electrolytes for all-solid-state batteries.DOI： 10.1007/s10008-024-05880-z
Other Link： https://link.springer.com/article/10.1007/s10008-024-05880-z/fulltext.html
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Computational studies on Mg ion conductivity in Mg2xHf1-x Nb(PO4)3 using neural network potential Reviewed
Keisuke Makino, Naoto Tanibata, Hayami Takeda, Masanobu Nakayama
Journal of Solid State Electrochemistry 2024.04
Language：English Publishing type：Research paper (scientific journal) Publisher：Springer Science and Business Media LLC
Abstract
Low Mg diffusivity in solid-state oxides is an obstacle for the development of materials for Mg ion batteries, which are expected to have high capacity. In this study, we focused on NASICON-type and β-iron sulfate-type Mg<sub>2x</sub>Hf<sub>1-x</sub>Nb(PO<sub>4</sub>)<sub>3</sub> that exhibit relatively high Mg ionic conductivity and investigated the Hf/Nb configuration and composition dependence of phase stability and ion conductivity by atomistic simulation using neural network potentials. The calculations show that the NASICON-type structure is slightly more stable and has higher Mg ionic conductivity than that of the β-iron sulfate-type. The effect of the Hf/Nb configuration was investigated and showed that the ordered stable structure had much lower ionic conductivity than the disordered structure. Furthermore, as the Mg ion concentration increased, the ionic conductivity increased monotonically at low concentrations but tended to converge to a constant value above a certain concentration. The saturation of the ionic conductivity despite increasing the Mg concentration may be due to the trapping effect of the Mg ions caused by the Hf vacancies as well as the Hf/Nb arrangement.
Graphical AbstractDOI： 10.1007/s10008-024-05862-1
Other Link： https://link.springer.com/article/10.1007/s10008-024-05862-1/fulltext.html
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Chloride electrode composed of ubiquitous elements for high-energy-density all-solid-state sodium-ion batteries Reviewed
Naoto Tanibata, Naoki Nonaka, Keisuke Makino, Hayami Takeda, Masanobu Nakayama
Scientific Reports 14 ( 1 ) 2703 2024.02
Authorship：Lead author, Corresponding author Language：English Publishing type：Research paper (scientific journal) Publisher：Springer Science and Business Media LLC
Abstract
Inexpensive and safe energy-storage batteries with high energy densities are in high demand (e.g., for electric vehicles and grid-level renewable energy storage). This study focused on using NaFeCl<sub>4</sub>, comprising ubiquitous elements, as an electrode material for all-solid-state sodium-ion batteries. Monoclinic NaFeCl<sub>4</sub>, expected to be the most resource-attractive Fe redox material, is also thermodynamically stable. The Fe<sup>2+/3+</sup> redox reaction of the monoclinic NaFeCl<sub>4</sub> electrode has a higher potential (3.45 V vs. Na/Na<sup>+</sup>) than conventional oxide electrodes (e.g., Fe<sub>2</sub>O<sub>3</sub> with 1.5 V vs. Na/Na<sup>+</sup>) because of the noble properties of chlorine. Additionally, NaFeCl<sub>4</sub> exhibits unusually high deformability (99% of the relative density of the pellet) upon uniaxial pressing (382 MPa) at 298 K. NaFeCl<sub>4</sub> operates at 333 K in an electrode system containing no electrolyte, thereby realizing next-generation all-solid-state batteries with high safety. A high energy density per positive electrode of 281 Wh kg<sup>−1</sup> was achieved using only a simple powder press.DOI： 10.1038/s41598-024-53154-5
Other Link： https://www.nature.com/articles/s41598-024-53154-5
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Analysis of ion conduction behavior of Nb- and Zr-doped Li3InCl6-based materials via material simulation Reviewed
Takeshi Usami, Naoto Tanibata, Hayami Takeda, Masanobu Nakayama
APL Materials 11 ( 12 ) 2023.12
Language：English Publishing type：Research paper (scientific journal) Publisher：AIP Publishing
The Li-ion conductivities of Li3InCl6 (LIC), which is a promising chloride solid electrolyte, and its compositional derivatives, Nb5+- and Zr4+-doped LIC, i.e., Li3−2xIn1−xNbxCl6 and Li3−yIn1−yZryCl6, respectively, were experimentally and computationally investigated. An increase in the ionic conductivity caused by Nb5+ or Zr4+ doping, which was due to the increase in Li vacancies, was observed in both the experimental and computational results. Nb5+ doping yielded a larger increase in conductivity at 60 °C. First-principles molecular dynamics studies indicated two factors affecting the Li-ion conductivity under doping with higher-valent ions: (1) the vacancy trapping effect and (2) the reduction in the phase-transition temperature from a Li/vacancy ordered structure to a disordered structure. In particular, in factor (2), the effect of Nb5+ doping is larger than that of Zr4+ doping, which supports the improvement in ionic conductivity at 333 K in the experiment.
DOI： 10.1063/5.0167817
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Fast Na-diffusive tin alloy for all-solid-state Na-based batteries Reviewed
Naoto Tanibata, Koki Matsunoshita, Hirokazu Takeuchi, Suzuno Akatsuka, Misato Koga, Hayami Takeda, Masanobu Nakayama
Journal of Materials Chemistry A 11 ( 47 ) 25859 - 25864 2023.12
Authorship：Lead author, Corresponding author Language：English Publishing type：Research paper (scientific journal) Publisher：Royal Society of Chemistry (RSC)
A metastable-phase Na–Sn binary alloy exhibiting exceptionally high Na diffusivity at room temperature (D<sub>25</sub> = 5.4 × 10<sup>−7</sup> cm<sup>2</sup> s<sup>−1</sup>) was applied to a next-generation all-solid-state sodium battery, achieving ultralow energy loss properties.
DOI： 10.1039/d3ta02787b
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Materials Informatics for Thermistor Properties of Mn–Co–Ni Oxides Reviewed
Shogo Hashimura, Yudai Yamaguchi, Hayami Takeda, Naoto Tanibata, Masanobu Nakayama, Naohiro Niizeki, Takayuki Nakaya
The Journal of Physical Chemistry C 2023.11
Language：English Publishing type：Research paper (scientific journal) Publisher：American Chemical Society (ACS)
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Drawing a materials map with an autoencoder for lithium ionic conductors Reviewed
Yudai Yamaguchi, Taruto Atsumi, Kenta Kanamori, Naoto Tanibata, Hayami Takeda, Masanobu Nakayama, Masayuki Karasuyama, Ichiro Takeuchi
Scientific Reports 13 ( 1 ) 2023.10
Language：English Publishing type：Research paper (scientific journal) Publisher：Springer Science and Business Media LLC
Abstract
Efforts to optimize known materials and enhance their performance are ongoing, driven by the advancements resulting from the discovery of novel functional materials. Traditionally, the search for and optimization of functional materials has relied on the experience and intuition of specialized researchers. However, materials informatics (MI), which integrates materials data and machine learning, has frequently been used to realize systematic and efficient materials exploration without depending on manual tasks. Nonetheless, the discovery of new materials using MI remains challenging. In this study, we propose a method for the discovery of materials outside the scope of existing databases by combining MI with the experience and intuition of researchers. Specifically, we designed a two-dimensional map that plots known materials data based on their composition and structure, facilitating researchers’ intuitive search for new materials. The materials map was implemented using an autoencoder-based neural network. We focused on the conductivity of 708 lithium oxide materials and considered the correlation with migration energy (ME), an index of lithium-ion conductivity. The distribution of existing data reflected in the materials map can contribute to the development of new lithium-ion conductive materials by enhancing the experience and intuition of material researchers.DOI： 10.1038/s41598-023-43921-1
Other Link： https://www.nature.com/articles/s41598-023-43921-1
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Characterization of a Novel Chloride Li-ion Conductor Li<sub>2</sub>LuCl<sub>5</sub> Reviewed
Shin AIZU, Naoto TANIBATA, Hayami TAKEDA, Masanobu NAKAYAMA
Electrochemistry 2023.10
Authorship：Corresponding author Language：English Publishing type：Research paper (scientific journal) Publisher：The Electrochemical Society of Japan
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