Aleksandar Staykov 研究室

主宰者：Aleksandar Staykov

九州大学

AI 要約（直近 5 年の研究成果）

本研究室は、物質の構造と機能の関係を理解し、エネルギー変換・環境浄化・材料劣化防止を目指した研究を展開しています。主な研究テーマは、太陽電池や燃料電池などの次世代エネルギーデバイスの性能向上、水素エネルギー利用時の材料劣化メカニズムの解明、および触媒設計による化学反応の効率化です。手法としては、量子力学に基づく第一原理計算と機械学習を組み合わせた包括的なアプローチを採用しています。密度汎関数理論を用いて原子・分子スケールでの電子状態や反応機構を解析し、スパースモデルなどの計算機シミュレーションで大規模な物質探索を行います。並行して電気化学測定や分光分析などの実験を実施し、理論予測を検証します。得られた知見として、表面修飾分子による界面特性制御がデバイス性能向上に有効なこと、材料の結晶構造や組成が電気伝導度や触媒活性に大きく影響することが報告されています。また水素との相互作用による金属脆化のメカニズムが温度や雰囲気組成に依存すること、および不純物ガスによる脆化抑制が可能であることが明らかにされています。これらの成果は、より高効率で安全なエネルギー材料・デバイスの開発に貢献しています。

※ 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（58 件）

[2026] Nanoscale Electron Transport through WO 3 and H x WO 3
DOI: https://doi.org/10.1021/acs.jpcc.6c02475
[2026] CO + O2 atmosphere as a superior inhibitor of gaseous hydrogen embrittlement in a martensitic steel: Fatigue crack growth and atomistic insights
DOI: https://doi.org/10.1016/j.scriptamat.2026.117349
[2026] Developing donor-acceptor linear conjugated polymer for dual electrochemical sensing and CO2-to-CO photoconversion
DOI: https://doi.org/10.1016/j.cej.2026.175619
[2026] Additively manufactured structured perovskite/Al2O3 monolithic catalysts by digital light processing: design and application for CO2 methanation
DOI: https://doi.org/10.1016/j.apsusc.2026.166545
[2026] Characterization of Stable NiO x /SrTaO x N y Bilayers Boosting the Oxygen Evolution Reaction for Solar Water Splitting
DOI: https://doi.org/10.1002/smsc.202500638
[2026] Characterization of Stable NiOₓ/SrTaOₓNᵧ Bilayers Boosting the Oxygen Evolution Reaction for Solar Water Splitting
DOI: https://doi.org/10.3929/ethz-c-000797974
[2026] Hole-Selective Monolayer Molecules with Spatially Separated Carrier Orbitals and Twisted π-Skeleton for Inverted Perovskite Solar Cells and Modules
DOI: https://doi.org/10.1021/acsnano.5c21709
[2026] Interfacial dipole engineering by self-assembled molecules in n-i-p and p-i-n perovskite solar cells
DOI: https://doi.org/10.1038/s41467-026-69198-2
[2026] Synergistic Cr-doping and crystalline/amorphous heterointerface engineering to promote surface reconstruction of FeCo LDH for efficient oxygen evolution
DOI: https://doi.org/10.1039/d5ta09646d
[2026] Machine learning-based closed-loop for optimizing HOMO–LUMO gap in diarylethene
DOI: https://doi.org/10.1039/d6cp00402d

続きを表示（残り 48 件）

[2025] Assessing machine learning predictions of austenitic steel compositions for optimum mechanical response
DOI: https://doi.org/10.1016/j.msea.2025.149714
[2025] Enhancing the Ionic Conduction of Ceria‐Based Electrolytes for LT‐SOFCs via Entropy Engineering
DOI: https://doi.org/10.1002/rar2.70034
[2025] Electron transport through nanoscale multilayer graphene and hexagonal boron nitride junctions
DOI: https://doi.org/10.3762/bjnano.16.147
[2025] Tuning Structural, Optical, and Multiferroic Properties of Y 1 – x Gd x FeO 3 Orthoferrites through Rare-Earth Substitution: A Low-Temperature Hydrothermal Approach
DOI: https://doi.org/10.1021/acs.jpcc.5c03950
[2025] Suppressing gaseous hydrogen embrittlement of Cr–Mo steel by introducing water vapor: Insights from experiments and calculations
DOI: https://doi.org/10.1016/j.corsci.2025.113252
[2025] Effect of water temperature in the deep sea on the mitigation of hydrogen embrittlement by O2 impurity
DOI: https://doi.org/10.1016/j.engfailanal.2025.109885
[2025] Seeing an Unobservable Fe(III)/Fe(IV) Redox Process of the Nonheme Iron N4Py Complex by High-Speed Surface-Enhanced Raman Spectroelectrochemistry
DOI: https://doi.org/10.1021/acs.inorgchem.5c01017
[2025] On the chemomechanics of bubble growth in hydrogen attack of plain carbon steels
DOI: https://doi.org/10.1016/j.corsci.2025.112999
[2025] Evolution and mechanism of hydrogen gas embrittlement susceptibility for X80 pipeline steel within the service temperature range
DOI: https://doi.org/10.1016/j.corsci.2025.112928
[2025] Exploring Surface-Enhanced Raman Spectroscopy of Pyrazine-2-Carbonitrile for Indirect Label-Free Albumin Quantification in an In Vitro Endothelium Permeability Assay
DOI: https://doi.org/10.1021/acs.analchem.4c05906
[2025] Effects of Ce co-doping at the A site of Sm 0.5− x Sr 0.5 CoO 3± δ for a high-performance air electrode for solid oxide reversible cells
DOI: https://doi.org/10.1039/d4ta08181a
[2025] Mobility of thiolates on Au(111) surfaces
DOI: https://doi.org/10.1039/d4cp03709j
[2025] Improved charge transfer performance of eosin Y-sensitized anatase TiO 2 by anchoring group modification: from theoretical design to experiment
DOI: https://doi.org/10.1039/d5ta05712d
[2025] Kinetic modeling of ammonia and hydrogen dissociative co-adsorption on iron surface and its effect on hydrogen embrittlement
DOI: https://doi.org/10.1039/d5cp02423d
[2025] Elucidating the mechanism of perovskite surface passivation with organic molecules: the impact of π-conjugation length
DOI: https://doi.org/10.1039/d5ta00754b
[2025] Water-in-bisalt electrolyte for high-performance aqueous dual-ion battery
DOI: https://doi.org/10.1039/d5eb00120j
[2024] Lattice Matching Anchoring of Hole‐Selective Molecule on Halide Perovskite Surfaces for n‐i‐p Solar Cells
DOI: https://doi.org/10.1002/adma.202414576
[2024] Experimental Evaluation and Density Functional Theory Analysis of Activation Barriers in Dry Reforming Reaction Using Ni Nanoparticle-Supported CeO2 Novel Flower-like Catalyst
DOI: https://doi.org/10.1149/ma2024-02483312mtgabs
[2024] Investigating Ni nanoparticles on CeO 2 for methane dissociation: a comparative study of theoretical calculations and experimental insights
DOI: https://doi.org/10.1039/d4cp01324g
[2024] Supramolecular-Based One-Pot Separation of Highly Pure Adsorbent-Free Semiconducting Single-Walled Carbon Nanotubes and Machine Learning-Based Nanotube Solubilization
DOI: https://doi.org/10.1021/accountsmr.4c00113
[2024] Rutile-type metal dioxide (110) surfaces for the cyclic oxidation of methane to methanol
DOI: https://doi.org/10.1039/d4ma00827h
[2023] Fully Automatized Optimization of Ring-Opening Reactions in Lactone Derivatives via Two-Step Machine Learning
DOI: https://doi.org/10.1021/acs.jpca.3c05887
[2023] Effect of Electronic Interactions on Oxide-Ion Mobility in Solid Electrolytes with a Fluorite Structure
DOI: https://doi.org/10.1021/acs.jpcc.3c03050
[2023] Crucial Role of Self‐Exsolved Heterostructured Cermet Nanoparticles in Highly Active Spinel Electrodes for CO2/H2O Co‐Electrolysis
DOI: https://doi.org/10.1002/aenm.202301042
[2023] Oxide ion conductivity in doped bismuth gallate mullite type oxide, Bi2Ga4O9
DOI: https://doi.org/10.1016/j.ssi.2023.116343
[2023] Catalytic Activity of LnCo0.5Ni0.5O3-Δ (Ln = La, Pr, Nd) "Positrodes" on Ceramic Protonic Electrolytes
DOI: https://doi.org/10.1149/ma2023-01402826mtgabs
[2023] Three-dimensional constraint-based void-growth model for high temperature hydrogen attack
DOI: https://doi.org/10.1007/s10704-023-00739-2
[2023] Tailoring the work function of graphene via defects, nitrogen-doping and hydrogenation: A first principles study
DOI: https://doi.org/10.1088/1361-6528/ac7ecf
[2023] Recent Advances in Nanocarbon-Based Nonprecious Metal Catalysts for Oxygen/Hydrogen Reduction/Evolution Reactions and Zn-Air Battery
DOI: https://doi.org/10.1246/bcsj.20230051
[2023] Controlled Solvation Structure of a Zn Ion in an Aqueous Electrolyte by Amine Additives for Long Cycle Life of a Large Capacity Zn-Air Rechargeable Battery
DOI: https://doi.org/10.1021/acs.jpcc.2c08682
[2023] Momentum-resolved electronic structure of LaTiO2N photocatalysts by resonant Soft-X-ray ARPES
DOI: https://doi.org/10.1038/s43246-023-00344-9
[2023] Curvature Effect in Polydimethylsiloxane Interaction with CO2. Insights from Theory
DOI: https://doi.org/10.1021/acs.jpca.2c07001
[2022] Understanding the Roles of Hydroxide in CO2 Electroreduction on a Cu Electrode for Achieving Variable Selectivity
DOI: https://doi.org/10.1021/acscatal.2c03650
[2022] Understanding the difference in bulk modulus between Y-doped SrCeO3 and Y-doped SrZrO3 by ultrasonic transmission method and density functional theory
DOI: https://doi.org/10.1016/j.mtla.2022.101616
[2022] Photoisomerization of Covalently Attached Diarylethene on Locally Functionalized Single-Walled Carbon Nanotubes for Photoinduced Wavelength Switching of Near-Infrared Photoluminescence
DOI: https://doi.org/10.1021/acs.jpcc.2c02977
[2022] One-Pot Separation of Semiconducting Single-Walled Carbon Nanotubes and Their Enantiomer Recognition Based on Self-Organized Supramolecular Riboflavin (Vitamin B2) Motifs
DOI: https://doi.org/10.1021/acs.jpcc.2c00959
[2022] Oxygen Reduction Reaction and Electronic Properties of LnO-Terminated Surfaces of Pr2NiO4 and La2NiO4
DOI: https://doi.org/10.1021/acs.jpcc.2c00480
[2022] Heterointerface Created on Au‐Cluster‐Loaded Unilamellar Hydroxide Electrocatalysts as a Highly Active Site for the Oxygen Evolution Reaction (Adv. Mater. 16/2022)
DOI: https://doi.org/10.1002/adma.202270123
[2022] Ammonia mitigation and induction effects on hydrogen environment embrittlement of SCM440 low-alloy steel
DOI: https://doi.org/10.1016/j.ijhydene.2022.03.006
[2022] Heterointerface Created on Au‐Cluster‐Loaded Unilamellar Hydroxide Electrocatalysts as a Highly Active Site for the Oxygen Evolution Reaction
DOI: https://doi.org/10.1002/adma.202110552
[2022] Machine Learning in Materials Chemistry: An Invitation
DOI: https://doi.org/10.1016/j.mlwa.2022.100265
[2022] Density functional theory analysis for H 2 S adsorption on pyridinic N- and oxidized N-doped graphenes
DOI: https://doi.org/10.1039/d2ra00898j
[2022] Designing a nickel( <scp>ii</scp> ) thiourea-formaldehyde polymer/nanocarbon bifunctional molecular catalyst with superior ORR, OER activities and its application to Zn–air battery
DOI: https://doi.org/10.1039/d2ma00450j
[2021] Effect of Gas Pressure on Hydrogen Environment Embrittlement of Carbon Steel A106 in Carbon Monoxide Mixed Hydrogen Gas
DOI: https://doi.org/10.1007/s11661-021-06491-3
[2021] Effect of electronic interactions and coordination spheres on ionic diffusion in LaxSr1-xGayMg1-yO3-δ
DOI: https://doi.org/10.1016/j.jpcs.2021.110393
[2021] Proton-Coupled Electron Transfer in Electrochemical Alanine Formation from Pyruvic Acid: Mechanism of Catalytic Reaction at the Interface between TiO2 (101) and Water
DOI: https://doi.org/10.1021/acs.jpcc.1c01304
[2021] (Invited) Supramolecular Chemistry-Based One-Pot Separation of Solubilizer-Free Pure Semiconducting Single-Walled Carbon Nanotubes: Molecular Strategy and Mechanism
DOI: https://doi.org/10.1149/ma2021-0111561mtgabs
[2021] Correction to Designing a FeIII-Doped Nickel Sulfide/Carbon Nanotube Hybrid Catalyst for Alkaline Electrolyte Membrane Water Electrolyzers and Zn–Air Battery Performances
DOI: https://doi.org/10.1021/acsaem.1c00104

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AI 要約（直近 5 年の研究成果）

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研究成果（58 件）

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