学術論文（2023年度）

1.Reaction Kinetics of Carbonation at the Surface of Garnet-Type Li7La3Zr2O12 as Solid Electrolytes for All-Solid-State Li Ion Batteries
Masanobu Nakayama, Takuya Horie, Ryosuke Natsume, Shogo Hashimura, Naoto Tanibata, Hayami Takeda, Hirotaka Maeda, and Masashi Kotobuki
J. Phys. Chem. C, 2023, 127, 7595-7601 (2023)
https://doi.org/10.1021/acs.jpcc.2c08588

2.Durable Manganese-Based Li-Excess Electrode Material without Voltage Decay: Metastable and Nanosized Li2MnO1.5F1.5
Asuka Kanno, Yosuke Ugata, Issei Ikeuchi, Mitsuhiro Hibino, Kensuke Nakura, Yuka Miyaoka, Izuru Kawamura, Daisuke Shibata, Toshiaki Ohta, and Naoaki Yabuuchi
ACS Energy Letters
https://doi.org/10.1021/acsenergylett.3c00372

3.Assessing the Reactivity of the Na3PS4 Solid-State Electrolyte with the Sodium Metal Negative Electrode Using Total Trajectory Analysis with Neural-Network Potential Molecular Dynamics
Lieven Bekaert, Suzuno Akatsuka, Naoto Tanibata, Frank De Proft, Annick Hubin, Mesfin Haile Mamme, and Masanobu Nakayama
“J. Phys. Chem. C, 127, 8503–8514 (2023),
https://doi.org/10.1021/acs.jpcc.3c02379

4.データ同化適用型電極反応解析アルゴリズム
坂牛健・澁田靖
電気化学
https://doi.org/10.5796/denkikagaku.23-FE0009

5. Analysis of Al Site-Directing Ability of Organic Structure-Directing Agents in FER and CHA Zeolites: A Computational Exploration of Energetic Preferences
K. Oishi, K. Muraoka, A. Nakayama,
Chemical Communications
https://doi.org/10.1039/D3CC01779F

6.Evaluation of battery positive-electrode performance with simultaneous ab-initio calculations of both electronic and ionic conductivities
Huu Duc Luong, Chenchao Xu, Randy Jalem, Yoshitaka Tateyama
J. Power Sources 569, 232969 (2023)
https://doi.org/10.1016/j.jpowsour.2023.232969

7.EwaldSolidSolution: A High-Throughput Application to Quickly Sample Stable Site Arrangements for Ionic Solid Solutions
Seong-Hoon Jang, Randy Jalem, Yoshitaka Tateyama
J. Phys. Chem. A 127, 5734-5744 (2023)
https://doi.org/10.1021/acs.jpca.3c00076

8.Toward room-temperature optical manipulation of small molecules
Hiro Minamimoto, Nobuaki Oyamada, Kei Murakoshi
Journal of Photochemistry and Photobiology C: Photochemistry Reviews Volume 55, June 2023, 100582
https://doi.org/10.1016/j.jphotochemrev.2023.100582

9.Mechanochemical Synthesis and Structure of the Alkali Metal Magnesium Chalcogenide Na6MgS4
H. B. Yahia, K. Motohashi, A. Sakuda, A. Hayashi
Inorg. Chem. 62, 10440.
https://doi.org/10.1021/acs.inorgchem.3c01415

10.Fast reconstruction of scanning transmission electron microscopy images using Markov random field model
T. Kusumi, S. Katakami, R. Ishikawa, K. Kawahara, N. Shibata, M. Okada
Ultramicroscopy 253, 113811 (2023)
https://doi.org/10.1016/j.ultramic.2023.113811

11.NIMS-OS: An automation software to implement a closed loop between artificial intelligence and robotic experiments in materials science
Ryo Tamura, Koji Tsuda, Shoici Matsuda
Science and Technology of Advanced Materials: Methods 3, 2232297 (2023)
https://doi.org/10.1080/27660400.2023.2232297

12.Application of Diluted Electrode Method to Sodium-ion Insertion into Hard Carbon Electrode
Yuki Fujii, Ryoichi Tatara, Daisuke Igarashi, Tomooki Hosaka, Rena Takahashi, Eisuke Shiiyama, Takashi Matsuyama, and Shinichi Komaba
Electrochem., 91, 077002 (7 pages)
https://doi.org/10.5796/electrochemistry.23-00051

13.Impact of electrolyte decomposition products on the electrochemical performance of 4 V class K-ion batteries
Tomooki Hosaka, Tatsuo Matsuyama, Ryoichi Tatara, Zachary T. Gossage, and Shinichi Komaba
Chem. Sci., 14, 8860 – 8868
https://doi.org/10.1039/D3SC02111D

14.Unveiling the Hidden Energy Profiles of the Oxygen Evolution Reaction via Machine Learning Analyses
Tomohiro Fukushima, Motoki Fukasawa, and Kei Murakoshi
J. Phys. Chem. Lett. 2023, 14, 30, 6808–6813
https://doi.org/10.1021/acs.jpclett.3c01596

15.Mechanochemical Synthesis and Characterization of Na3−xIn1−xZrxCl6 Solid Electrolyte
Y. Okada, T. Kimura, K. Motohashi, A. Sakuda, A. Hayashi
Electrochemistry, 91, 077009.
https://doi.org/10.5796/electrochemistry.23-00054

16.Increasing the Sodium Metal Electrode Compatibility with the Na3PS4 Solid-State Electrolyte through Heteroatom Substitution
Lieven Bekaert, Suzuno Akatsuka, Naoto Tanibata, Frank De Proft, Annick Hubin, Mesfin Haile Mamme, Masanobu Nakayama
ChemSusChem, 16, e202300676 (2023)
https://doi.org/10.1002/cssc.202300676

17.Electrolyte engineering applying concentrated chloride ions with mixed buffer solutions for versatile high-productivity water splitting system
Hiroki Komiya, Keisuke Obata, Melody Wada, Takeshi Nishimoto, Kazuhiro Takanabe
ACS Sustain. Chem. Eng. 11, 12614-12622 (2023)
https://doi.org/10.1021/acssuschemeng.3c02322

18.Ion dynamics in P2-NaxCoO2 detected with operando muon spin rotation and relaxation
Kazuki Ohishi, Daisuke Igarashi, Ryoichi Tatara, Izumi Umegaki, Jumpei Nakamura, Akihiro Koda, Martin Mansson, Shinichi Komaba, and Jun Sugiyama
ACS Appl. Energy Mater., 6, 8111–8119
https://doi.org/10.1021/acsaem.3c01197

19.High-resolution and high-sensitivity X-ray ptychographic coherent diffraction imaging using the CITIUS detector
Yukio Takahashi, Masaki Abe, Hideshi Uematsu, Shuntaro Takazawa, Yuhei Sasaki, Nozomu Ishiguro, Kyosuke Ozaki, Yoshiaki Honjyo, Haruki Nishino, Kazuo Kobayashi, Toshiyuki
Journal of Synchrotron Radiation 30, 989-994 (2023)
https://doi.org/10.1107/S1600577523004897

20.Glyme Solvent Decomposition on Spinel Cathode Surface in Magnesium Battery
Wenchong Zhou, Chenchao Xu, Bo Gao, Masanobu Nakayama, Shunsuke Yagi, and Yoshitaka Tateyama
ACS Energy Lett. 8, 4113-4118 (2023)
https://doi.org/10.1021/acsenergylett.3c01084

21.Anion Exchange Membrane Reinforced with Polyethylene Substrate for Alkaline Fuel Cell Applications
A. M. A. Mahmoud, K. Nagahara, and K. Miyatake
Sustainable Polymer & Energy, 1 (No.2), 10012
https://doi.org/10.35534/spe.2023.10012

22.Mechanochemical Synthesis and Characterization of K2+xZr1–xYxCl6: Potassium-Ion-Conducting Chloride
Y. Okada, A. Nasu, T. Kimura, H. Tsukasaki, S. Mori, H. B. Yahia, K. Motohashi, A. Sakuda, A. Hayashi
Chem. Mater., 35, 7422.
https://doi.org/10.1021/acs.chemmater.3c00185

23.Optimization of force-field potential parameters using conditional variational autoencoder
Koki Matsunoshita,Yudai Yamaguchi,Masato Hamaie,Motoki Horibe,Naoto Tanibata,Hayami Takeda,Masanobu Nakayama,Masayuki Karasuyama & Ryo Kobayashi
Sci. Tech. Adv. Mater.: Methods, 3, 2253713 (2023)
https://doi.org/10.1080/27660400.2023.2253713

24.Asymmetric Domain Nucleation from Dislocation Core in Barium Titanate: Molecular Dynamics Simulation using Machine-Learning Potential through Active Learning
Genki Deguchi, Ryo Kobayashi, Hikaru Azuma, Shuji Ogata, Masayuki Uranagase, Samuele Spreafico,
Phys. Status Solidi RRL, (2023), 2300292
https://doi.org/10.1002/pssr.202300292

25.Electrolyte design for lithium-ion batteries with a cobalt-free cathode and silicon oxide anode
Seongjae Ko, Xiao Han, Tatau Shimada, Norio Takenaka, Yuki Yamada, Atsuo Yamada
Nature Sustainability, 6, 1705–1714
https://doi.org/10.1038/s41893-023-01237-y

26.In situ Observation of Evolving H2 and Solid Electrolyte Interphase Development at Potassium Insertion Materials within Highly Concentrated Aqueous Electrolytes
Zachary T. Gossage, Nanako Ito, Tomooki Hosaka, Ryoichi Tatara, and Shinichi Komaba
Angew. Chem. Int. Ed., 62, e2023074 (7 pages)
https://doi.org/10.1002/anie.202307446

27.Electrochemical intercalation of rubidium into graphite, hard carbon, and soft carbon
Daisuke Igarashi, Ryoichi Tatara, Ryusei Fujimoto, Tomooki Hosaka, and Shinichi Komaba
Chem. Sci., 14, 11056–11066 (Selected as Pick of the week)
https://doi.org/10.1039/D3SC03281G

28.Virtues of cold isostatic pressing for preparation of all-solid-state-batteries with poly(ethylene oxide)
Benoît D. L. Campéon, Hongahally B. Rajendra, and Naoaki Yabuuchi
ChemSusChem
https://doi.org/10.1002/cssc.202301054

29.Unlimiting ionic conduction: manipulating hydration dynamics through vibrational strong coupling of water
Tomohiro Fukushima, Soushi Yoshimitsu, and Kei Murakoshi
Chem. Sci., 2023,14, 11441-11446.
https://doi.org/10.1039/D3SC03364C

30.Synthesis, structure and properties of Na4GeS4
H. B. Yahia, K. Motohashi, S. Mori, A. Sakuda, A. Hayashi
J. Alloys Compd., 960, 170600.
https://doi.org/10.1016/j.jallcom.2023.170600

31.Modeling analysis of ionic solvation structure in concentrated poly(ethylene carbonate) electrolytes
W. Tan, Y. Tominaga
Electrochimica Acta, 464, 142875 (2023)
https://doi.org/10.1016/j.electacta.2023.142875

32.Characterization of a Novel Chloride Li-ion Conductor Li2LuCl5
Shin Aizu, Naoto Tanibata, Hayami Takeda, Masanobu Nakayama
Electrochemistry, 91, 117004-1-4 (2023)
https://doi.org/10.5796/electrochemistry.23-00063

33.Drawing a materials map with an autoencoder for lithium ionic conductors
Yudai Yamaguchi, Taruto Atsumi, Kenta Kanamori, Naoto Tanibata, Hayami Takeda, Masanobu Nakayama, Masayuki Karasuyama & Ichiro Takeuchi
Sci. Rep. 13, 16799 (2023)
https://doi.org/10.1038/s41598-023-43921-1

34.Oxidized copper and molybdenum species exclusively boosting electrocatalytic hydrogen evolution in non-extreme pH carbonate buffer electrolyte
Takeshi Nishimoto, Keisuke Obata, Hiroki Komiya, Takahiro Naito, Kazuki Harada, Masaaki Yoshida, Kazuhiro Takanabe
ACS Catal. 13, 14725-14736 (2023)
https://doi.org/10.1021/acscatal.3c03821

35.First-Principles Study on the Interplay of Strain and State-of-Charge with Li-Ion Diffusion in the Battery Cathode Material LiCoO2
Zizhen Zhou, Claudio Cazorla, Bo Gao, Huu Duc Luong, Toshiyuki Momma, Yoshitaka Tateyama
ACS Appl. Mater. Interfaces 15, 53614-53622 (2023)
https://doi.org/10.1021/acsami.3c14444

36.A Non-Rate-Determining Redox Process Dictates the Oxygen Evolution Tafel Slope of MnO2
Koichi Yatsuzuka, Kiyohiro Adachi, Ailong Li, Shuang Kong, Satoru Hamamoto, Daisuke Hashizume, Ryuhei Nakamura, Hideshi Ooka
The Journal of Physical　Chemistry C, 127, 22457 – 22463 (2023)
https://doi.org/10.1021/acs.jpcc.3c04380

37.Ab initio molecular dynamics study of intersystem crossing dynamics for MH2 (M = Si, Ge, Sn, Pb) on spin-pure and spin-mixed potential energy surfaces
S. Wada, T. Tsutsumi, K. Saita, and T. Taketsugu
J. Comput. Chem., 45, 552-562 (2024).
https://doi.org/10.1002/jcc.27271

38.The Effect of the Piperidinium Structure on Anion-Exchange Membranes for Applications in Alkaline Water Electrolysis Cells
Y. Ozawa, T. Iwataki, M. Uchida, K. Kakinuma, and K. Miyatake
J. Mater. Chem. A, 11 (No.37), 19925-19935
https://doi.org/10.1039/D3TA03288D

39.Fast Na-diffusive tin alloy for all-solid-state Na-based batteries
Naoto Tanibata, Koki Matsunoshita, Hirokazu Takeuchi, Suzuno Akatsuka, Misato Koga,Hayami Takeda and Masanobu Nakayama
J. Mater. Chem. A, 11, 25859-25864 (2023)
https://doi.org/10.1039/D3TA02787B

40.Materials Informatics for Thermistor Properties of Mn–Co–Ni Oxides
Shogo Hashimura, Yudai Yamaguchi, Hayami Takeda, Naoto Tanibata, Masanobu Nakayama, Naohiro Niizeki, and Takayuki Nakaya
J. Phys. Chem. C, 127, 21665-21674 (2023)
https://doi.org/10.1021/acs.jpcc.3c03114

41.Dynamic stabilization of nickel-based oxygen evolution electrocatalysts in the presence of chloride ions by phosphate additive
Hiroki Komiya, Keisuke Obata, Tetsuo Honma, Kazuhiro Takanabe
J. Mater. Chem. A, 12, 3513-3522 (2024)
https://doi.org/10.1039/D3TA05566C

42.New Template Synthesis of Anomalously Large Capacity Hard Carbon for Na- and K-Ion Batteries
Daisuke Igarashi, Yoko Tanaka, Kei Kubota, Ryoichi Tatara, Hayato Maejima, Tomooki Hosaka, and Shinichi Komaba
Adv. Energy Mater., 13, 2302647 (11 pages)
https://doi.org/10.1002/aenm.202302647

43.Na6Ge2S6O-ionic conductor: Synthesis, structure and ionic transportation
H. B. Yahia, K. Motohashi, S. Mori, A. Sakuda, A. Hayashi
Solid State Ionics, 403, 116412.
https://doi.org/10.1016/j.ssi.2023.116412

44.Analysis of ion conduction behavior of Nb-and Zr-doped Li3InCl6-based materials via material simulation
Takeshi Usami, Naoto Tanibata, Hayami Takeda, Masanobu Nakayama
APL Mater. 11, 121107(2023)
https://doi.org/10.1063/5.0167817

45.Unified Understanding and Mitigation of Detrimental Phase Transition in Cobalt-free LiNiO2
Itsuki Konuma, Naohiro Ikeda, Benoît D.L. Campéon, Hinata Fujimura, Jun Kikkawa, Huu Duc Luong, Yoshitaka Tateyama, Yosuke Ugata, Masao Yonemura, Toru Ishigaki, Taira Aida, and Naoaki Yabuuchi
Energy Storage Mater. 55, 103200 (2024)
https://doi.org/10.1016/j.ensm.2024.103200

46.Efficient Surface Passivation of Ti-Based Layered Materials by a Nonfluorine Branched Copolymer for Durable and High-Power Sodium-Ion Batteries
Benoît D. L. Campéon, Raizo Umezawa, Alok K. Pandey, Tetsuya Ishikawa, Yuka Tsuchiya, Yuhei Ishigaki, Ryosuke Kanto, and Naoaki Yabuuchi
ACS Applied Materials & Interfaces
https://doi.org/10.1021/acsami.3c15674

47.Various States of Water Species in an Anion Exchange Membrane Characterized by Raman Spectroscopy under Controlled Temperature and Humidity
S. W. Wakolo, D. A. Tryk, H. Nishiyama, K. Miyatake, A. Iiyama and J. Inukai
Phys. Chem. Chem. Phys., 26 (No.3), 1658-1670 (2024)
https://doi.org/10.1039/D3CP03660J

48.Liquid Madelung energy accounts for the huge potential shift in electrochemical systems
Norio Takenaka, Seongjae Ko, Atsushi Kitada, Atsuo Yamada
Nature Communications, 15, 1319
https://doi.org/10.1038/s41467-023-44582-4

49.Effects of particle size and polytype on redox reversibility of layered Na0.76Ni0.38Mn0.62O2 electrode
Eun Jeong Kim, Ryoichi Tatara, Tomooki Hosaka, Kei Kubota, Shinichi Kumakura, and Shinichi Komaba
ACS Applied Energy Materials, 7, 1015 – 1026
https://doi.org/10.1021/acsaem.3c02462

50.Mechanochemical synthesis of KxMn[Fe(CN)6] and CNT composite for high-power potassium-ion batteries
Tomooki Hosaka, Nobuhirto Noro, Shinichi Komaba
Electrochem., 92, 027005 (3 pages)
https://doi.org/10.5796/electrochemistry.23-00139

51.Branched Diamine Electrolytes for Na+‑Solvent Cointercalation into Graphite Zachary Tyson Gossage, Tomooki Hosaka, Ryoichi Tatara, and Shinichi Komaba
ACS Applied Energy Materials, 7, 845 – 849
https://doi.org/10.1021/acsaem.3c02120

52.Beyond single-molecule chemistry for electrified interfaces using molecule polaritons
Nobuaki Oyamada,Hiro Minamimoto,Tomohiro Fukushima, Ruifeng Zhou, Kei Murakoshi
Bulletin of the Chemical Society of Japan, Volume 97, Issue 2, February 2024, uoae007
https://doi.org/10.1093/bulcsj/uoae007

53.NaTaCl6: Chloride as the End-Member of Sodium-Ion Conductors
K. Motohashi, H. Tsukasaki, A. Sakuda, S. Mori, A. Hayashi
ACS Mater. Lett., 6, 1178.
https://doi.org/10.1021/acsmaterialslett.3c01445

54.Crystal Structure and Ionic Conductivity of Na2MnP2S6
H. B. Yahia, K. Motohashi, S. Mori, A. Sakuda, A. Hayashi
J. Phys.Chem. C, 128, 3685.
https://doi.org/10.1021/acs.jpcc.4c00311

55.Chloride electrode composed of ubiquitous elements for high-energy-density all-solid-state sodium-ion batteries
Naoto Tanibata, Naoki Nonaka, Keisuke Makino, Hayami Takeda & Masanobu Nakayama
Scientific Reports,14,1703(2024)
https://doi.org/10.1038/s41598-024-53154-5

56.Layer-Type AxRhO2 (A = Li, Na, K, Rb, Cs) and KxMO2 (M = Co, Rh, Ir) Electrodes: Structure and Electrochemistry
Eun Jeong Kim, Takumi Hirayama, Kodai Moriya, Tomooki Hosaka, Kei Kubota, Ryoichi Tatara, and Shinichi Komaba
J. Elecrochem. Soc., 171, 030533 (6 pages)
https://doi.org/10.1149/1945-7111/ad2e7b

57.Machine learning-assisted survey on charge storage of MXenes in aqueous electrolytes
K. Kawai, Y. Ando, M. Okubo
Small Methods
https://doi.org/10.1002/smtd.202400062

58.The role of the local structural properties in the electrochemical characteristics of Na1-xFe1-yNiyO2 cathodes
S. Baiju, P. Kaghazchi, C. Marini, B. Mortemard de Boisse, M. Okubo, A. Yamada, T. Mizokawa, N. L. Saini, L. Simonelli
Mater. Today Energy
https://doi.org/10.1016/j.mtener.2024.101519

59.Effect of Radical-Mediated Cross-Linking on Partially Fluorinated Aromatic Anion Exchange Membranes and their Applications in Alkaline Water Electrolysis Cells
A. M. A. Mahmoud, K. Miyatake, F. Liu, V. Yadav, L. Guo, C. Y. Wong, T. Iwataki, K. Kakinuma, and M. Uchida
Adv. Energy Sustainability Res., 5 (No.3), 2300236
https://doi.org/10.1002/aesr.202300236