Minoru Otani 研究室

主宰者：Minoru Otani

筑波大学

AI 要約（直近 5 年の研究成果）

大谷稔研究室は、電気化学界面における原子・分子スケールの現象を理論計算により解明する研究を行っています。電極と電解質溶液が接する界面では、電子移動や物質の吸着・反応など複雑な現象が起こりますが、これらを直接観察することは困難です。本研究室では、量子力学に基づく第一原理計算と古典液体論を組み合わせた計算手法を開発し、電極表面での化学反応経路や水分子の挙動、電荷分布などを原子レベルで調べています。具体的な研究対象として、リチウムイオン電池の正極材料における不要な化学種の挿入過程、水を分解して水素を生成する触媒反応、電極の腐食機構、および電気二重層キャパシタの電気特性などが挙げられます。これらの問題に対して、電圧印加下での電子構造変化の計算、分子動力学シミュレーション、反応経路探索などの多様な計算手法を適用しています。このアプローチにより、電池や燃料電池、触媒などのエネルギー・環境材料の性能向上や耐久性改善に向けた基礎的な知見を提供しています。

※ AI（Claude）が、公開されている論文要旨から研究の問い・手法・主要な発見を事実情報として抽出・再構成して自動生成しています。誤りを含む可能性があるため、正確性は研究室公式情報でご確認ください。

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研究成果（34 件）

[2026] An Efficient Implementation of the ESM-RISM Method for Simulating Electrode/Electrolyte Interfaces
DOI: https://doi.org/10.1021/acs.jctc.5c01920
[2025] A First-principles Study on the Bias-Voltage Dependence of Surface Stress using the Effective Screening Medium Method
DOI: https://doi.org/10.4139/sfj.76.115
[2025] Electrochemical Reaction Study at Solid/Liquid Interface by First-Principles Electronic Structure Calculation Combined with Implicit Solvation Model
DOI: https://doi.org/10.4139/sfj.76.109
[2025] Kinetic Suppression of Anion Intercalation into Cathode Conductive Carbon in High-Voltage Lithium Batteries
DOI: https://doi.org/10.1021/acsami.5c14007
[2025] First-principles investigation of electrified monolayered MoS2/water interface
DOI: https://doi.org/10.1016/j.susc.2025.122870
[2025] Anion adsorption-induced charge separation at the alumina/aluminum interface
DOI: https://doi.org/10.1016/j.corsci.2025.113150
[2025] Unraveling the nitrogen fixation and electrochemical reduction to ammonia on IrO2 (1 1 0): DFT, ESM-RISM, and microkinetic simulation
DOI: https://doi.org/10.1016/j.jcat.2025.116566
[2024] Feasibility of transperineal minimal invasive surgery when performing sacrectomy for advanced primary and recurrent pelvic malignancies
DOI: https://doi.org/10.1007/s10151-024-02954-y
[2024] Bias-dependent surface stress by density functional theory combined with the effective screening medium method
DOI: https://doi.org/10.1103/physrevb.110.155409
[2024] Theoretical Analysis of Anion Intercalation Process into Cathode Conductive Carbon
DOI: https://doi.org/10.1149/ma2024-02674494mtgabs

続きを表示（残り 24 件）

[2024] Screening Multicomponent Alloys Using Evidence Theory and High-Throughput DFT Calculations for C2-Selective eCO2RR
DOI: https://doi.org/10.1021/acs.jpcc.4c04180
[2024] Assessing Ni<sub>2</sub>(dobpdc) Anchoring for Mitigating Lithium Polysulfide Dissolution in Lithium–Sulfur Batteries
DOI: https://doi.org/10.1021/acs.jpcc.4c03165
[2024] 101P Predictive and prognostic factors of bone and brain metastases of metastatic colorectal cancer in the era of biomarker-driven therapy
DOI: https://doi.org/10.1016/j.annonc.2024.05.112
[2023] Boron monosulfide as an electrocatalyst for the oxygen evolution reaction
DOI: https://doi.org/10.1016/j.cej.2023.144489
[2023] (Invited) Study of Electrochemical Interfaces Using DFT and the Classical Liquid Theory Hybrid Simulations
DOI: https://doi.org/10.1149/ma2023-025864mtgabs
[2023] Structural changes in the lithium cobalt dioxide electrode: A combined approach with cluster expansion and Bayesian optimization
DOI: https://doi.org/10.1103/physrevmaterials.7.115402
[2023] Feasibility of transanal minimally invasive surgery for total pelvic exenteration for advanced primary and recurrent pelvic malignancies
DOI: https://doi.org/10.1007/s10151-023-02869-0
[2023] Electrocatalytic Mechanisms for an Oxygen Evolution Reaction at a Rhombohedral Boron Monosulfide Electrode/Alkaline Medium Interface
DOI: https://doi.org/10.1021/acsami.3c10548
[2023] Computational design of nucleating agents of poly (methyl methacrylate) microcellular foams: “savanna‐like” surface structures and their effects on foaming
DOI: https://doi.org/10.1002/pen.26502
[2023] A Combined Reaction Path Search and Hybrid Solvation Method for the Systematic Exploration of Elementary Reactions at the Solid–Liquid Interface
DOI: https://doi.org/10.1021/acs.jpclett.3c02233
[2022] First‐Principles Investigation of Charged Germagraphene as a Cathode Material for Dual‐Carbon Batteries
DOI: https://doi.org/10.1002/cssc.202201639
[2022] Development of a dielectrically consistent reference interaction site model combined with the density functional theory for electrochemical interface simulations
DOI: https://doi.org/10.1103/physrevmaterials.6.093802
[2022] Theoretical Consideration of Side Reactions between the VS<sub>4</sub> Electrode and Carbonate Solvents in Lithium–metal Polysulfide Batteries
DOI: https://doi.org/10.5796/electrochemistry.22-00087
[2022] Theoretical Analysis on the Stability of 1-Pyrenebutanoic Acid Succinimidyl Ester Adsorbed on Graphene
DOI: https://doi.org/10.1021/acsomega.2c03257
[2022] Electronic, adsorption, and hydration structures of water-contained Na-montmorillonite and Na-beidellite through the first-principles method combined with the classical solution theory
DOI: https://doi.org/10.1103/physrevmaterials.6.025001
[2022] Relationship between Electric Double-Layer Structure of MXene Electrode and Its Surface Functional Groups
DOI: https://doi.org/10.1021/acs.chemmater.1c03328
[2021] Thermodynamic Analysis of Li-Intercalated Graphite by First-Principles Calculations with Vibrational and Configurational Contributions
DOI: https://doi.org/10.1021/acs.jpcc.1c08992
[2021] Computational Investigation of Li-Ion Adsorption on Charged Graphene
DOI: https://doi.org/10.1149/ma2021-026524mtgabs
[2021] Computational Investigation of Electric Field Driven Lithium Intercalation Into Bilayer Graphene
DOI: https://doi.org/10.1149/ma2021-023425mtgabs
[2021] Bias-dependent diffusion of a <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:msub><mml:mi mathvariant="normal">H</mml:mi><mml:mn>2</mml:mn></mml:msub><mml:mi mathvariant="normal">O</mml:mi></mml:mrow></mml:math> molecule on metal surfaces by the first-principles method under the grand-canonical ensemble
DOI: https://doi.org/10.1103/physrevmaterials.5.065001
[2021] 参照相互作用サイト-密度汎関数法によるアルミニウム電極/酸性塩化ナトリウム水溶液界面における自由腐食ポテンシャルに関する研究
[2021] Study on the free corrosion potential at an interface between an Al electrode and an acidic aqueous NaCl solution through density functional theory combined with the reference interaction site model
DOI: https://doi.org/10.1016/j.electacta.2021.138121
[2021] High-pressure phase diagrams of FeSe1−xTex: correlation between suppressed nematicity and enhanced superconductivity
DOI: https://doi.org/10.1038/s41467-020-20621-2
[2021] Quantifying Uncertainties in Solvation Procedures for Modeling Aqueous Phase Reaction Mechanisms
DOI: https://doi.org/10.1021/acs.jpca.0c08961

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AI 要約（直近 5 年の研究成果）

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関連研究室(8 件)

研究成果（34 件）

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