Yoshitada Morikawa 研究室

主宰者：Yoshitada Morikawa

大阪大学

AI 要約（直近 5 年の研究成果）

森川良忠研究室は、物質の表面や界面における原子・分子の構造と反応性の関係を第一原理計算に基づいて解明する研究に取り組んでいます。銅などの金属触媒上での化学反応、グラフェンと酸化物の界面、分子の自己組織化など、多様な材料系を対象としながら、計算化学と実験の連携を通じて、触媒設計や新規材料開発の指針を提供しています。計算手法としては、密度汎関数理論（DFT）を基軸として、機械学習を活用した分子動力学シミュレーション、および反応経路解析を組み合わせた多段階の解析体系を展開しています。これにより、超高真空条件と実ガス環境との間の性質の違い（圧力ギャップ）や、表面再構成など現実的な反応条件を直接扱うことが可能になっています。応用領域としては、CO₂化学変換、水素貯蔵、排気ガス浄化など環境・エネルギー問題への対応が中心です。また分子の配向性や手性の認識に関する基礎研究も進めており、表面科学の基本的な理解から実用的な触媒・材料の開発まで、幅広いスケールの現象を理論計算で扱っている点が特徴です。

※ 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（79 件）

[2026] Energy Level Alignment Modulation of ZnO Surfaces by Graphene Coupling: A Density Functional Theory Investigation
DOI: https://doi.org/10.1021/acs.jpcc.5c06251
[2026] Tailoring transition intensity of ruthenium(II) complexes with π-elongated phenyl ligands: experimental and computational insights
DOI: https://doi.org/10.1007/s11224-025-02719-9
[2026] Interplay of molecule–substrate and intermolecular interactions in [5]thiaheterohelicene assembly on Ag(111)
DOI: https://doi.org/10.1039/d6cp00390g
[2026] CO coadsorption effects on the water–gas shift reaction over Cu clusters on Cu(111): insights from the machine learning force field and microkinetic modeling
DOI: https://doi.org/10.1039/d5cp05031f
[2026] Room Temperature Conversion of CO 2 Into Graphitic Carbon Quantum Dots by Field‐Induced Electron Localization at Ag Nanoparticles/Electric Double Layer Interface
DOI: https://doi.org/10.1002/smtd.70765
[2026] A First-Principles Microkinetic Investigation of NO Reduction Reaction by CO on a Multifaceted Cu Catalyst
DOI: https://doi.org/10.1021/acscatal.5c09328
[2026] Predicting reactive graphene edge-adsorbed Pt single-atom catalyst structures for oxygen reduction via machine learning-enhanced DFT calculations
DOI: https://doi.org/10.1098/rsta.2024.0555
[2026] Adsorption behavior of low-concentration nitrous oxide on natural mordenite zeolite
[2026] Supplementary method from Predicting reactive graphene edge-adsorbed Pt single-atom catalyst structures for oxygen reduction via machine learning-enhanced DFT calculations
DOI: https://doi.org/10.6084/m9.figshare.31932234.v1
[2026] Supplementary method from Predicting reactive graphene edge-adsorbed Pt single-atom catalyst structures for oxygen reduction via machine learning-enhanced DFT calculations
DOI: https://doi.org/10.6084/m9.figshare.31932234

続きを表示（残り 69 件）

[2026] Clarifying Photodetachment in Al 13 – Anions and Photoionization in Al 13 Neutrals Using Diffusion Monte Carlo
DOI: https://doi.org/10.1021/acs.jpca.6c00226
[2026] Bridging the Pressure Gap in Hydrogenation of CO 2 to Formate on Cu(100) by Machine Learning Molecular Dynamics and First-Principles Microkinetic Modeling
DOI: https://doi.org/10.1021/acscatal.5c09279
[2025] Photoelectron holography characterization of protonated brownmillerite SrCoO2.5 epitaxial films
DOI: https://doi.org/10.2109/jcersj2.25062
[2025] Adsorption behavior of low-concentration nitrous oxide on natural mordenite zeolite
DOI: https://doi.org/10.1016/j.micromeso.2025.113550
[2025] Stabilization of oxygen vacancy ordering and electrochemical-proton-insertion-and-extraction-induced large resistance modulation in strontium iron cobalt oxides Sr(Fe,Co)Oy
DOI: https://doi.org/10.1038/s41467-024-55517-y
[2025] Enhancing atomic structure exploration: The scaled-LCB and similarity-based structure sharing
DOI: https://doi.org/10.2109/jcersj2.25083
[2025] Chiral Recognition Mechanism of 2,13-Bis(hydroxymethyl)-[7]thiaheterohelicene on Ag(111) Investigated by STM and MD Simulation
DOI: https://doi.org/10.3390/ijms262311458
[2025] Density Functional Theory Study on the Structure and Hydrogen Storage Performance of Hydrogen Boride Sheets
DOI: https://doi.org/10.1380/ejssnt.2025-048
[2025] Vibrational recognition of local structures in hydrogen boride sheets
DOI: https://doi.org/10.1063/5.0280856
[2025] An adaptive Hamiltonian circuit of virtual sample generation for a small dataset
DOI: https://doi.org/10.1016/j.jocs.2025.102711
[2025] Study on chiral recognition mechanism of thiaheterohelicene derivatives by STM and MD simulation
DOI: https://doi.org/10.1117/12.3064103
[2025] Experimental and theoretical investigations on pH-dependent molecular structure, electronic structure, and absorption spectra of ruthenium(ii) complexes with extended ligand
DOI: https://doi.org/10.1016/j.molstruc.2025.142918
[2025] Observation of Three-Dimensional Atomic Arrangements Corresponding to Electrical Activation/Deactivation of as Doped in Si
DOI: https://doi.org/10.23919/iwjt66253.2025.11072909
[2025] VibIR-Parallel-Compute: Enhancing Vibration and Infrared Analysis in High-Performance Computing Environments
DOI: https://doi.org/10.21105/joss.07855
[2024] Stability of PdxOy Particles Supported on Strontium Titanate Perovskite under Three-Way Catalyst Operating Conditions: Implications for Sintering Resistance
[2024] Van der Waals density functional study of n -alkane adsorbed on metal surfaces
[2024] Density Functional Theory Simulation of Iron-Montmorillonite as Carbon Dioxide Adsorber
DOI: https://doi.org/10.5614/itb.ijp.2023.34.2.5
[2024] Stability of PdxOy Particles Supported on Strontium Titanate Perovskite under Three-Way Catalyst Operating Conditions: Implications for Sintering Resistance
DOI: https://doi.org/10.1021/acscatal.3c05673
[2024] Interplay of hydrogen boride sheets with water: An insight into edge stability
DOI: https://doi.org/10.1103/physrevmaterials.8.114004
[2024] First-Principles Study on CO Hydrogenation Promoted By Oxygen Atoms Adsorbed Onto Cu(100)
DOI: https://doi.org/10.1149/ma2024-02563726mtgabs
[2024] Van der Waals density functional study of <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mi>n</mml:mi></mml:math>-alkane adsorbed on metal surfaces
DOI: https://doi.org/10.1103/physrevb.110.075409
[2024] Improvement of Oxygen Storage Capacity by Charge Transfer via Oxygen Ions in Sr3Fe2–xNixO7.0−δ
DOI: https://doi.org/10.1021/acs.chemmater.4c00519
[2024] Experimental and theoretical investigation of nanodiamond insertion on the interlayer interaction in multilayer stacking graphene
DOI: https://doi.org/10.1016/j.carbon.2024.119464
[2024] Origin of the surface facet dependence in the thermal degradation of the diamond (111) and (100) surfaces in vacuum investigated by machine learning molecular dynamics simulations
DOI: https://doi.org/10.1016/j.carbon.2024.119223
[2024] Origin of the Surface Facet Dependence in the Oxidative Etching of the Diamond (111) and (100) Surfaces from First-Principles Calculations
DOI: https://doi.org/10.1021/acs.jpcc.3c08378
[2024] CO Hydrogenation Promoted by Oxygen Atoms Adsorbed onto Cu(100)
DOI: https://doi.org/10.1021/acs.jpcc.4c00666
[2024] Identification of chemical species on plasma-treated polytetrafluoroethylene surface by ab-initio calculations of core-energy-level shift in X-ray photoelectron spectra
DOI: https://doi.org/10.1016/j.apsusc.2024.159369
[2023] Electronic and optical properties of the hydrogen boride sheet from the many-body perturbation theory
DOI: https://doi.org/10.1088/1361-648x/ace8e3
[2023] Machine-learned search for the stable structures of silicene on Ag(111)
DOI: https://doi.org/10.1103/physrevmaterials.7.124002
[2023] Origin of surface-bonded oxygen on dendritic Ag particles towards 3D-nanocrystalline carbon formation during CO2 electrochemical reduction reaction
DOI: https://doi.org/10.1016/j.cej.2023.148182
[2023] Reduction of Interlayer Interaction in Multilayer Stacking Graphene with Carbon Nanotube Insertion: Insights from Experiment and Simulation
DOI: https://doi.org/10.1021/acs.jpcc.3c06132
[2023] Chiral Recognition Mechanism of Two-Dimensional Self-Assembly Formed by [7]Thiaheterohelicene
DOI: https://doi.org/10.1021/acs.jpcc.3c04406
[2023] Effect of fluorine substitution on the electronic states and conductance of CuPc on Cu(100)
DOI: https://doi.org/10.1016/j.apsusc.2023.158700
[2023] First-Principles Microkinetic Study of NO Reduction on Cu Catalysts
DOI: https://doi.org/10.1021/acs.jpcc.3c02820
[2023] Machine learning molecular dynamics simulation of CO-driven formation of Cu clusters on the Cu(111) surface
DOI: https://doi.org/10.1088/1361-648x/acf2d8
[2023] Controlling Photoinduced H2 Release from Freestanding Borophane Sheets Under UV Irradiation by Tuning B–H Bonds (Adv. Mater. Interfaces 25/2023)
DOI: https://doi.org/10.1002/admi.202370074
[2023] Controlling Photoinduced H2 Release from Freestanding Borophane Sheets Under UV Irradiation by Tuning B–H Bonds
DOI: https://doi.org/10.1002/admi.202300414
[2023] Catalyst enhancement approach for improving the removal rate and stability of silica glass polishing via catalyzed chemical etching in pure water
DOI: https://doi.org/10.1016/j.precisioneng.2023.07.003
[2023] Polymorphs of Titanium Dioxide: An Assessment of the Variants of Projector Augmented Wave Potential of Titanium on Their Geometric and Dielectric Properties
DOI: https://doi.org/10.1021/acsomega.3c02038
[2023] Origin of Unexpected Ir3+ in a Superconducting Candidate Sr2IrO4 System Analyzed by Photoelectron Holography
DOI: https://doi.org/10.1021/acs.inorgchem.2c03788
[2023] Acetylcholine Conformational Flexibility and Its Neutral Hydrolysis in Aqueous Solution
DOI: https://doi.org/10.1002/slct.202204151
[2023] The quantitative study of methane adsorption on the Pt(997) step surface as the initial process for reforming reactions
DOI: https://doi.org/10.1016/j.susc.2023.122284
[2023] ZnO with engineered surface defects as a competent photocatalyst for CO2 photoreduction into valuable fuels under simulated solar light irradiation
DOI: https://doi.org/10.1016/j.jece.2023.109637
[2023] Atomic Imaging of Interface Defects in an Insulating Film on Diamond
DOI: https://doi.org/10.1021/acs.nanolett.2c04176
[2023] DFT investigation of the oxygen reduction reaction over nitrogen (N) doped graphdiyne as an electrocatalyst: the importance of pre-adsorbed OH* and the solvation effect
DOI: https://doi.org/10.1039/d3ma00502j
[2023] Correction: DFT investigation of the oxygen reduction reaction over nitrogen (N) doped graphdiyne as an electrocatalyst: the importance of pre-adsorbed OH* and the solvation effect
DOI: https://doi.org/10.1039/d3ma90095a
[2022] Density functional theory study of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mi>NO</mml:mi><mml:mtext>−</mml:mtext><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>coadsorption on Cu(111)
DOI: https://doi.org/10.1103/physrevmaterials.6.075801
[2022] Hydrogenation of Formate Species Using Atomic Hydrogen on a Cu(111) Model Catalyst
DOI: https://doi.org/10.1021/jacs.2c02797
[2022] Hybridization-Induced Image Potential States with Large Effective Mass in Lead Phthalocyanine Overlayers on Graphene
DOI: https://doi.org/10.1021/acs.jpcc.2c01652
[2022] Elucidation of Cu–Zn Surface Alloying on Cu(997) by Machine-Learning Molecular Dynamics
DOI: https://doi.org/10.1021/acsphyschemau.2c00017
[2022] Effect of impurities from deposition precursors on the electronic properties of Si/SiO2 interfaces
DOI: https://doi.org/10.1063/5.0072966
[2022] Analysis of atomic structure, magnetic ordering, and oxygen diffusion in oxygen deficient <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mrow><mml:mi>Sr</mml:mi></mml:mrow><mml:mn>3</mml:mn></mml:msub><mml:msub><mml:mrow><mml:mi>Fe</mml:mi></mml:mrow><mml:mn>2</mml:mn></mml:msub><mml:msub><mml:mrow><mml:mi mathvariant="normal">O</mml:mi></mml:mrow><mml:mrow><mml:mn>7</mml:mn><mml:mo>−</mml:mo><mml:mi>δ</mml:mi></mml:mrow></mml:msub></mml:math> perovskite: Toward rational catalysts design
DOI: https://doi.org/10.1103/physrevmaterials.6.015801
[2022] Formation and growth characteristics of nanostructured carbon films on nascent Ag clusters during room-temperature electrochemical CO 2 reduction
DOI: https://doi.org/10.1039/d1na00876e
[2022] Activity and selectivity of N 2 fixation on B doped g-C 9 N 10 : a density functional theory study
DOI: https://doi.org/10.1039/d2tc02041f
[2022] Zno with Engineered Surface Defects as A Competent Photocatalyst for Co2 Photoreduction into Valuable Fuels Under Simulated Solar Light Irradiation
DOI: https://doi.org/10.2139/ssrn.4302979
[2021] Dry Reforming of Methane on Cobalt Catalysts: DFT-Based Insights into Carbon Deposition Versus Removal
DOI: https://doi.org/10.1021/acs.jpcc.1c04819
[2021] Isotope effect of methane adsorbed on fcc metal (1 1 1) surfaces
DOI: https://doi.org/10.1016/j.cplett.2021.138943
[2021] Diffusion of excessively adsorbed hydrogen atoms on hydrogen terminated Si(100)(2×1) surface
DOI: https://doi.org/10.1063/5.0058525
[2021] Multi-scale Simulation of Equilibrium Step Fluctuations on Cu(111) Surfaces
DOI: https://doi.org/10.1021/acsomega.0c05064
[2021] Mechanistic insight into oxygen vacancy migration in SrFeO 3− δ from DFT+ U simulations
DOI: https://doi.org/10.1039/d1cp02452c
[2021] Adsorption of toxic gases on borophene: surface deformation links to chemisorptions
DOI: https://doi.org/10.1039/d1ra02738g
[2021] Alkaline earth atom doping-induced changes in the electronic and magnetic properties of graphene: a density functional theory study
DOI: https://doi.org/10.1039/d0ra08115a
[2021] A flat-lying dimer as a key intermediate in NO reduction on Cu(100)
DOI: https://doi.org/10.1039/d1cp02746h
[2021] Chemical stability of hydrogen boride nanosheets in water
DOI: https://doi.org/10.1038/s43246-021-00184-5
[2021] Activation free energies for formation and dissociation of N–N, C–C, and C–H bonds in a Na–Ga melt
DOI: https://doi.org/10.1016/j.commatsci.2021.110366
[2021] Growing 3D-nanostructured carbon allotropes from CO2 at room temperature under the dynamic CO2 electrochemical reduction environment
DOI: https://doi.org/10.1016/j.carbon.2021.11.011
[2021] Theoretical study on adsorption and reaction of polymeric formic acid on the Cu(111) surface
DOI: https://doi.org/10.1103/physrevmaterials.5.075801
[2021] Adsorption of CO2 on Terrace, Step, and Defect Sites on Pt Surfaces: A Combined TPD, XPS, and DFT Study
DOI: https://doi.org/10.1021/acs.jpcc.1c05228
[2021] Role of Intermolecular Interactions in the Catalytic Reaction of Formic Acid on Cu(111)
DOI: https://doi.org/10.1002/smll.202008010

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AI 要約（直近 5 年の研究成果）

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