博士(工学), Kyoto University, Mar. 2012

電子ダイナミクス

ナノ物質

電極

光学応答

液体論

触媒反応

界面

第一原理計算

Nanotechnology/Materials, Fundamental physical chemistry

Nanotechnology/Materials, Nanometer-scale chemistry

Nanotechnology/Materials, Energy chemistry

Informatics, Computational science

Master's degree program, Graduate School of Chemical Sciences and Engineering

Doctoral (PhD) degree program, Graduate School of Chemical Sciences and Engineering

May 2023, 一般社団法人HPCIコンソーシアム, HPCIソフトウェア賞(奨励賞)
SALMON (Scalable Ab-initio Light-Matter simulator for Optics and Nanoscience)
山田俊介, 廣川祐太, 飯田健二, 岩田潤一, 野田真史, 乙部智仁, 佐藤駿丞, 篠原康, 竹内嵩, 谷水城, 植本光治, 矢花一浩, 山田篤志

Nov. 2022, 日本化学会北海道支部, 日本化学会北海道支部奨励賞
光や電圧に対するナノ界面の応答機構の解明
飯田健二

Sep. 2019, 分子科学会, 第12回分子科学会奨励賞
ナノ界面系の光や電圧に対する応答機構の解明
飯田健二

Sep. 2010, 分子科学会, 第4回分子科学討論会ポスター賞
積分方程式理論を用いた固液界面の理論的研究 ~2D Polymer RISM方程式の導出と応用~
飯田健二

Nov. 2009, 溶液化学研究会, 第32回溶液化学シンポジウムポスター賞
単原子電解質水溶液の並進エントロピーの濃度依存性における水の役割
飯田健二

Nov. 2008, 溶液化学研究会, 第31回溶液化学シンポジウムポスター賞
アミンによる二酸化炭素吸着についての 理論的研究
飯田健二

Drastic Enhancement of Activity and Durability for Oxygen Reduction Reaction by Melamine Modification for Platinum Nanocluster‐Loaded Electrocatalysts
Ryuki Kurosaki; Tokuhisa Kawawaki; Kaoru Ikeda; Kazutaka Oiwa; Kotaro Sato; Haruna Tachibana; Minoru Inaba; Kenji Iida; Yuichi Negishi
Small Science, 6, 3, Wiley, 15 Mar. 2026, [Peer-reviewed], [Corresponding author]
Scientific journal, To facilitate the widespread adoption of environmentally friendly fuel cells, it is essential to enhance the mass activity (MA) and durability of platinum (Pt) catalysts used in the oxygen reduction reaction (ORR). In this study, approximately 1 nm Pt nanocluster (NC)‐loaded carbon black (CB) (Pt NC/CB) catalysts were successfully prepared. The obtained Pt NC/CB catalysts exhibited up to 3.25 times higher ORR MA than commercial Pt nanoparticle (NP)/CB catalysts. Furthermore, the melamine‐modified Pt NC/CB catalysts achieved up to 6.37 times higher MA and 2.5 times higher durability than commercial Pt NP/CB catalysts. Notably, after durability testing, the melamine‐modified Pt NC/CB catalysts achieved 11.0 times higher ORR MA than that of the commercial Pt NP/CB. Although small Pt NCs were considered to be less durable than Pt NPs owing to their high surface energy, the strong interaction between the Pt NCs and melamine significantly enhances their activity and durability. These findings offer a pathway to significantly reduce Pt loading in polymer electrolyte fuel cells, contributing to their practical and widespread application.

NbO ₆ octahedra of high-dimensional Nb ₂ O ₅ boosting H ₂ O ₂ electrosynthesis for sewage pollutants degradation
Bingxue Cheng; Xinlin Wang; Shijia Li; Yuhang Li; Toru Murayama; Tamao Ishida; Guangli Xiu; Kenji Iida; Yufan Fu; Yining Wang; Mingyue Lin
Nano Research, 18, 12, 94907917, 94907917, Tsinghua University Press, Dec. 2025, [Peer-reviewed]
English, Scientific journal

Conformational constraints in [Ni(P^R₂N^R′₂)₂] complexes for tuning H₂ production and oxidation: a DFT-based ligand design study
Sarinya Hadsadee; Manussada Ratanasak; Phiphob Naweephattana; Sumiko Morita; Ray Miyazaki; Kenji Iida; Akira Nakayama; Siriporn Jungsuttiwong; Jun-ya Hasegawa
RSC Advances, 15, 43, 35961, 35970, Royal Society of Chemistry (RSC), 2025, [Peer-reviewed]
English, Scientific journal, Ligand design for H₂ oxidation/production activity of Ni complex via tuning dihedral angle. Tetrahedral constraint leads to H₂ oxidation while square-planar constraint switches to H₂ production.

Disappearance of electric double layer effects on electrochemical reactions: the case of a chemisorbed small species on a metal surface at the electrode/electrolyte–solution interface
Ketitnji Iida; So Kato; Jun-ya Hasegawa
Catalysis Science & Technology, Royal Society of Chemistry (RSC), 2025, [Peer-reviewed], [Lead author, Corresponding author]
English, Scientific journal, Electrostatic potential profile of the electric double layer.

An atomically precise Pt₁₇ nanocluster: its electronic structure and high activity for the hydrogen evolution reaction
Kazutaka Oiwa; Kaoru Ikeda; Ryuki Kurosaki; Kotaro Sato; Naoki Nishi; Haruna Tachibana; Md. Ahsanul Haque; Tokuhisa Kawawaki; Kenji Iida; Yuichi Negishi
Journal of Materials Chemistry A, Royal Society of Chemistry (RSC), 2025, [Corresponding author]
Scientific journal, Based on the revealed electronic structure of [Pt₁₇(CO)₁₂(PPh₃)₈]^z, highly active HER catalysts were created for water electrolysis.

Intrinsic Visible Plasmonic Properties of Colloidal PtIn₂ Intermetallic Nanoparticles
Haruka Takekuma; Ryota Sato; Kenji Iida; Tokuhisa Kawawaki; Mitsutaka Haruta; Hiroki Kurata; Katsuyuki Nobusada; Toshiharu Teranishi
Advanced Science, 11, 10, Wiley, 09 Jan. 2024, [Peer-reviewed]
English, Scientific journal, Abstract

Materials that intrinsically exhibit localized surface plasmon resonance (LSPR) in the visible region have been predominantly researched on nanoparticles (NPs) composed of coinage metals, namely Au, Ag, and Cu. Here, as a coinage metal‐free intermetallic NPs, colloidal PtIn₂ NPs with a C1 (CaF₂‐type) crystal structure are synthesized by the liquid phase method, which evidently exhibit LSPR at wavelengths similar to face‐centered cubic (fcc)‐Au NPs. Computational simulations pointed out differences in the electronic structure and photo‐excited electron dynamics between C1‐PtIn₂ and fcc‐Au NPs; reduces interband transition and stronger screening with smaller number of bound d‐electrons compare with fcc‐Au are unique origins of the visible plasmonic nature of C1‐PtIn₂ NPs. These results strongly indicate that the intermetallic NPs are expected to address the development of alternative plasmonic materials by tuning their crystal structure and composition.

Characterization of changes in the electronic structure of platinum sub-nanoclusters supported on graphene induced by oxygen adsorption
Hinoki Hirase; Kenji Iida; Jun-ya Hasegawa
Physical Chemistry Chemical Physics, 26, 27, 18530, 18537, Royal Society of Chemistry (RSC), 2024, [Peer-reviewed], [Corresponding author]
Scientific journal, The characteristics of changes in the electronic structure of a platinum sub-nanocluster caused by oxygen adsorption is elucidated by analyzing the integrated local density of states.

Variations in the Photoexcitation Mechanism of an Adsorbed Molecule on a Gold Nanocluster Governed by Interfacial Contact
Kenji Iida; Takashi Takeuchi; Ryota Katsumi; Takashi Yatsui
The Journal of Physical Chemistry A, American Chemical Society (ACS), 06 Sep. 2023, [Peer-reviewed], [Lead author, Corresponding author]
Scientific journal

Pt₁₇ nanocluster electrocatalysts: preparation and origin of high oxygen reduction reaction activity
Tokuhisa Kawawaki; Yusuke Mitomi; Naoki Nishi; Ryuki Kurosaki; Kazutaka Oiwa; Tomoya Tanaka; Hinoki Hirase; Sayuri Miyajima; Yoshiki Niihori; D. J. Osborn; Takanori Koitaya; Gregory F. Metha; Toshihiko Yokoyama; Kenji Iida; Yuichi Negishi
Nanoscale, 15, 16, 7272, 7279, Royal Society of Chemistry (RSC), Mar. 2023, [Peer-reviewed], [Corresponding author]
English, Scientific journal, This work succeeded in fabricating the platinum 17-atom nanocluster-supported carbon black catalyst with high oxygen reduction reaction activity.

First-principles study on unidirectional proton transfer on anatase TiO2 (101) surface induced by external electric fields
Takahiro Chiba; Kenji Iida; Shinya Furukawa; Jun-ya Hasegawa
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 13, 9454, 9460, Mar. 2023, [Corresponding author]
English, Scientific journal

Substrate-Assisted Reductive Elimination Determining the Catalytic Cycle: A Theoretical Study on the Ni-Catalyzed 2,3-Disubstituted Benzofuran Synthesis via C–O Bond Activation
Ray Miyazaki; Kenji Iida; Shohei Ohno; Tsuyoshi Matsuzaki; Takeyuki Suzuki; Mitsuhiro Arisawa; Jun-ya Hasegawa
Organometallics, 41, 23, 3581, 3588, American Chemical Society (ACS), 21 Nov. 2022, [Peer-reviewed]
English, Scientific journal

Atomic-Scale Picture of the Electric Double Layer around a Heterogeneous Solid–Liquid Interface Based on 3D-RISM-SCF Theory
Kenji Iida
J. Phys. Chem. C, 126, 22, 9466, 9474, American Chemical Society (ACS), 09 Jun. 2022, [Peer-reviewed], [Lead author, Last author, Corresponding author]
English, Scientific journal

Role of Hydration in Photoexcited Electron Transfer between a Gold Nanocluster and a Water Molecule
Kenji Iida
J. Phys. Chem. C, 126, 17, 7492, 7499, Apr. 2022, [Peer-reviewed], [Lead author, Last author, Corresponding author]
English

Electric Field Effect on Graphene/Organic Interface under Bias Voltage
Kenji Iida
Chemistry Letters, 49, 10, 1117, 1120, The Chemical Society of Japan, 05 Oct. 2020, [Peer-reviewed], [Lead author, Last author, Corresponding author]
English, Scientific journal

Increase in CO2 reduction rate via optical near-field effect
Takashi Yatsui; Yuki Nakamura; Yosuke Suzuki; Tatsuki Morimoto; Yuma Kato; Muneaki Yamamoto; Tomoko Yoshida; Wataru Kurashige; Nobuyuki Shimizu; Yuichi Negishi; Kenji Iida; Katsuyuki Nobusada
JOURNAL OF NANOPHOTONICS, 14, 4, Oct. 2020, [Peer-reviewed]
English, Scientific journal

Electron transfer governed by light–matter interaction at metal–semiconductor interface
Kenji Iida; Masashi Noda
npj Computational Materials, 6, 5, Jan. 2020, [Peer-reviewed], [Lead author, Corresponding author]
English, Scientific journal

Enhanced photo-sensitivity in a Si photodetector using a near-field assisted excitation
T. Yatsui; S. Okada; T. Takemori; T. Sato; K. Saichi; T. Ogamoto; S. Chiashi; S. Maruyama; M. Noda; K. Yabana; K. Iida; K. Nobusada
Communications Physics, 2, 62, Jun. 2019, [Peer-reviewed]
English

Realization of red shift of absorption spectra using optical near-field effect
Takashi Yatsui; Yusuke Nakahira; Yuki Nakamura; Tatsuki Morimoto; Yuma Kato; Muneaki Yamamoto; Tomoko Yoshida; Kenji Iida; Katsuyuki Nobusada
Nanotechnology, 30, 34LT02, Jun. 2019, [Peer-reviewed]
English, Scientific journal

Direct Wave-Vector Excitation in an Indirect-Band-Gap Semiconductor of Silicon with an Optical Near-field
Masashi Noda; Kenji Iida; Maiku Yamaguchi; Takashi Yatsui; Katsuyuki Nobusada
Phys. Rev. Applied, 11, 044053, Apr. 2019, [Peer-reviewed]
English, Scientific journal

SALMON: Scalable Ab-initio Light–Matter simulator for Optics and Nanoscience
Masashi Noda; Shunsuke A. Sato; Yuta Hirokawa; Mitsuharu Uemoto; Takashi Takeuchi; Shunsuke Yamada; Atsushi Yamada; Yasushi Shinohara; Maiku Yamaguchi; Kenji Iida; Isabella Floss; Tomohito Otobe; Kyung Min Lee; Kazuya Ishimura; Taisuke Boku; George F. Bertsch; Katsuyuki Nobusada; Kazuhiro Yabana
Computer Physics Communications, 235, 356, 365, Feb. 2019, [Peer-reviewed]
English, Scientific journal

Photoinduced Electron Transfer at the Interface between Heterogeneous Two-Dimensional Layered Materials
Kenji Iida; Masashi Noda; Katsuyuki Nobusada
J. Phys. Chem. C, 122, 21651, 2018, [Peer-reviewed], [Lead author, Corresponding author]
English, Scientific journal

Evolution of Excited-State Dynamics in Periodic Au-28, Au-36, Au-44, and Au-52 Nanoclusters
Meng Zhou; Chenjie Zeng; Matthew Y. Sfeir; Mircea Cotlet; Kenji Iida; Katsuyuki Nobusada; Rongchao Jin
JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 8, 17, 4023, 4030, Sep. 2017, [Peer-reviewed]
English, Scientific journal

Atomically modified thin interface in metal-dielectric hetero-integrated systems: control of electronic properties
Kenji Iida; Katsuyuki Nobusada
JOURNAL OF PHYSICS-CONDENSED MATTER, 29, 14, 145503, Apr. 2017, [Peer-reviewed], [Lead author]
English, Scientific journal

Development of theoretical approach for describing electronic properties of hetero-interface systems under applied bias voltage
Kenji Iida; Masashi Noda; Katsuyuki Nobusada
JOURNAL OF CHEMICAL PHYSICS, 146, 8, 084706, Feb. 2017, [Peer-reviewed], [Lead author]
English, Scientific journal

Electric field effects on the electronic properties of the silicene-amine interface
Kenji Iida; Katsuyuki Nobusada
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 23, 15639, 15644, Jun. 2016, [Peer-reviewed], [Lead author]
English, Scientific journal

Gold Quantum Boxes: On the Periodicities and the Quantum Confinement in the Au-28, Au-36, Au-44, and Au-52 Magic Series
Chenjie Zeng; Yuxiang Chen; Kenji Iida; Katsuyuki Nobusada; Kristin Kirschbaum; Kelly J. Lambright; Rongchao Jin
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 138, 12, 3950, 3953, Mar. 2016, [Peer-reviewed]
English, Scientific journal

Interface Electronic Properties Between a Gold Core and Thiolate Ligands: Effects on an Optical Absorption Spectrum in Au-133(SPh-tBu)(52)
Kenji Iida; Masashi Noda; Katsuyuki Nobusada
JOURNAL OF PHYSICAL CHEMISTRY C, 120, 5, 2753, 2759, Feb. 2016, [Peer-reviewed], [Lead author]
English, Scientific journal

Control of optical response of a supported cluster on different dielectric substrates
Kenji Iida; Masashi Noda; Katsuyuki Nobusada
JOURNAL OF CHEMICAL PHYSICS, 142, 21, 214702, Jun. 2015, [Peer-reviewed], [Lead author, Corresponding author]
English, Scientific journal

First-Principles Computational Visualization of Localized Surface Plasmon Resonance in Gold Nanoclusters
Kenji Iida; Masashi Noda; Kazuya Ishimura; Katsuyuki Nobusada
JOURNAL OF PHYSICAL CHEMISTRY A, 118, 47, 11317, 11322, Nov. 2014, [Peer-reviewed], [Lead author]
English, Scientific journal

Theoretical approach for optical response in electrochemical systems: Application to electrode potential dependence of surface-enhanced Raman scattering
Kenji Iida; Masashi Noda; Katsuyuki Nobusada
JOURNAL OF CHEMICAL PHYSICS, 141, 12, 124124, Sep. 2014, [Peer-reviewed], [Lead author]
English, Scientific journal

Theoretical study on the ionization of aniline in aqueous solutions
Yoshihiro Matsumura; Kenji Iida; Hirofumi Sato
CHEMICAL PHYSICS LETTERS, 584, 103, 107, Oct. 2013, [Peer-reviewed]
English, Scientific journal

Development of open-boundary cluster model approach for electrochemical systems and its application to Ag+ adsorption on Au(111) and Ag(111) electrodes
Kenji Iida; Tomokazu Yasuike; Katsuyuki Nobusada
JOURNAL OF CHEMICAL PHYSICS, 139, 10, 104101, Sep. 2013, [Peer-reviewed], [Lead author]
English, Scientific journal

An extended formula of site-site Smoluchowski-Vlasov equation for electrolyte solution and infinitely dilute solution
Kenji Iida; Hirofumi Sato
JOURNAL OF CHEMICAL PHYSICS, 137, 3, 034506, Jul. 2012, [Peer-reviewed], [Lead author]
English, Scientific journal

A theory for time-dependent solvation structure near solid-liquid interface
Kenji Iida; Hirofumi Sato
JOURNAL OF CHEMICAL PHYSICS, 136, 24, 244502, Jun. 2012, [Peer-reviewed], [Lead author]
English, Scientific journal

Theoretical study on ionization process in aqueous solution
Kenji Iida; Hirofumi Sato
JOURNAL OF CHEMICAL PHYSICS, 136, 14, 144510, Apr. 2012, [Peer-reviewed], [Lead author]
English, Scientific journal

Proton Transfer Step in the Carbon Dioxide Capture by Monoethanol Amine: A Theoretical Study at the Molecular Level
Kenji Iida; Hirofumi Sato
JOURNAL OF PHYSICAL CHEMISTRY B, 116, 7, 2244, 2248, Feb. 2012, [Peer-reviewed], [Lead author]
English, Scientific journal

A two-dimensional-reference interaction site model theory for solvation structure near solid-liquid interface
Kenji Iida; Hirofumi Sato
JOURNAL OF CHEMICAL PHYSICS, 135, 24, 244702, Dec. 2011, [Peer-reviewed], [Lead author]
English, Scientific journal

Carbon dioxide capture at the molecular level
Kenji Iida; Daisuke Yokogawa; Atsushi Ikeda; Hirofumi Sato; Shigeyoshi Sakaki
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 11, 38, 8556, 8559, 2009, [Peer-reviewed], [Lead author]
English, Scientific journal

A systematic understanding of orbital energy shift in polar solvent
Kenji Iida; Daisuke Yokogawa; Hirofumi Sato; Shigeyoshi Sakaki
JOURNAL OF CHEMICAL PHYSICS, 130, 4, 044107, Jan. 2009, [Peer-reviewed], [Lead author]
English, Scientific journal

Chemical Events in Solution Phase. The View from Molecular Level Descriptions
Hirofumi Sato; Kenji Iida; Daisuke Yokogawa; Atsushi Ikeda; Shigeyoshi Sakaki
SELECTED PAPERS FROM ICNAAM 2007 AND ICCMSE 2007, 1046, 44, 47, 2008, [Peer-reviewed]
English, International conference proceedings

The barrier origin on the reaction of CO2+OH- in aqueous solution
Kenji Iida; Daisuke Yokogawa; Hirofumi Sato; Shigeyoshi Sakaki
CHEMICAL PHYSICS LETTERS, 443, 4-6, 264, 268, Aug. 2007, [Peer-reviewed], [Lead author]
English, Scientific journal

First-Principles Calculation of Photoexcited Electron Dynamics of Nanostructures
Kenji Iida; Masashi Noda, Topics in Applied Physics, 147, 1, 35, Nov. 2022, [Lead author, Corresponding author]
Springer International Publishing, English

ナノ物質からなる不均一系の外場応答機構
飯田健二, 理論化学会会誌「フロンティア」, 3, 59, 65, Apr. 2021, [Peer-reviewed], [Lead author, Corresponding author]

High efficiency of the Si photodetector using the near field light with gold nano particles
上野山翔太; 飛沢健; 勝見亮太; 藤原弘康; 飯田健二; 矢花一浩; 八井崇, 応用物理学会秋季学術講演会講演予稿集(CD-ROM), 82nd, 2021

Theoretical Study on Response of Nanointerface Systems to Light and Voltage Bias
Kenji Iida, Molecular Science, 14, 1, A0110, A0110, Aug. 2020, [Peer-reviewed], [Lead author, Corresponding author]
Japan Society for Molecular Science

ナノ界面の外場応答が創出する触媒反応場の理論計算研究
飯田健二
分子研所長招聘研究会：電子状態理論で新しい分子科学を拓く 第1回, 17 Jun. 2026, Japanese
17 Jun. 2026 - 17 Jun. 2026, [Invited]

プラズモニックナノ粒子と分子や固体の界面における光励起電子ダイナミクス に関する理論計算研究
飯田健二
第30回プラズモニック化学シンポジウム, 12 Jun. 2026, Japanese
12 Jun. 2026 - 12 Jun. 2026, [Invited]

ナノ物質の光励起電子ダイナミクスの超並列第一原理計算による機構解明
飯田健二
フォトエキサイトニクス研究拠点第8回研究会, 09 Apr. 2026, Japanese
09 Apr. 2026 - 09 Apr. 2026, [Invited]

ナノ界面の外場応答を利用する触媒反応場に関する理論計算研究
飯田健二
北海道大学触媒科学研究所改組10周年記念講演会, 03 Dec. 2025, Japanese
03 Dec. 2025 - 03 Dec. 2025, [Invited]

ナノ物質の光や電圧に対する応答機構についての理論計算研究
飯田健二
ナノ学会第23回大会, 16 May 2025, Japanese
14 May 2025 - 16 May 2025, [Invited]

飯田健二
飯田健二
研究会 凝縮系の理論化学, 11 Mar. 2025, Japanese
10 Mar. 2025 - 11 Mar. 2025, [Invited]

Electronic and Optical Properties of Heterogeneous Nanomaterials Revealed by Theoretical and Computational Study
Kenji Iida
DST-JSPS joint workshop on Atomically Precise Materials for Sustainability, 02 Feb. 2025, English
01 Feb. 2025 - 03 Feb. 2025, [Invited]

Electrocatalysis of Metal Nanoclusters Revealed by Theoretical and Computational Study
Kenji Iida
The 12th Singapore International Chemistry Conference (SICC-12), 11 Dec. 2024, English, Invited oral presentation
09 Dec. 2024 - 13 Dec. 2024, [Invited]

Theoretical and Computational Study on Heterogeneous Interfaces Under Light and Voltage Bias
Kenji Iida
The 27th International Annual Symposium on Computational Science and Engineering (ANSCSE-27), 31 Jul. 2024, English, Invited oral presentation
30 Jul. 2024 - 03 Aug. 2024, [Invited]

The Effect of Bias Voltage on the Interface between an Electrode Catalyst and an Electrolyte Solution Revealed by Theoretical and Computational Approach
K. Iida
ICAT-FHI Symposium: Approaching to the Catalysis Reality, Institute for Catalysis, 11 Sep. 2023, English, Invited oral presentation
11 Sep. 2023 - 11 Sep. 2023, [Invited]

光や電圧に対するナノ界面の応答機構の解明
飯田健二
日本化学会北海道支部奨励賞（若手）受賞講演会, 20 Feb. 2023, Japanese, Invited oral presentation
20 Feb. 2023 - 20 Feb. 2023, [Invited]

Theoretical Study on Heterogeneous Interface under Light and Voltage Bias
Kenji Iida
IMS-ICAT Joint Symposium of Surface Science for Catalysis, 11 Oct. 2022, English, Invited oral presentation
[Invited]

Theoretical and Computational Study on Nanostructures under Light and Voltage Bias
Kenji Iida
ICAT-FHI Symposium: New Dimension of Catalytic Surface Study, 16 Sep. 2022, English, Invited oral presentation
[Invited]

不均一触媒の光や電圧に対する応答の理論計算研究
飯田健二
触媒・電池戦略研究拠点第18回公開シンポジウム, 15 Nov. 2021, Japanese, Invited oral presentation
[Invited]

ナノ界面系の光や電圧に対する応答の理論的研究
飯田健二
第15回分子科学討論会, Sep. 2021, Japanese, Invited oral presentation
[Invited]

ナノ物質系の界面の光や電圧に対する応答の理論計算研究
飯田健二
京都大学福井謙一記念研究センターオンラインシンポジウム, 25 Jan. 2021, Japanese
[Invited]

ナノ界面系の光や電圧に対する応答機構の理論的研究
飯田健二
第433回触媒科学研究所コロキウム, Mar. 2020
[Invited]

First-Principles Study of Heterostructures Consisting of Two-Dimensional Layered Materials under Light and Voltage Bias
Kenji Iida
17th Japan-Korea Symposium on Molecular Science 「Advances in Materials and Molecular Sciences」, Jul. 2019
[Invited]

Massively Parallel Calculations for Photoexcited Electron Dynamics in Nanostructures
Kenji Iida
二国間共同研究 オープンセミナー 「Theoretical and Computational Chemistry of Complex Systems」, Jul. 2019
[Invited]

Photoinduced Electron Dynamics of Heterointerface Systems Simulated by Massively Parallel Calculations
Kenji Iida
International Symposium on Ab Initio Electron Dynamics Simulations 2018, Oct. 2018, Invited oral presentation
[Invited]

Control of Photoinduced Electron Transfer in MoS2-Graphene Heterostructure by Applied Bias Voltage
Kenji Iida
International Workshop on Nanoscale electron-phonon interactions via energy dissipation and fluctuation 2018, Jul. 2018, English
[Invited], [International presentation]

光や電圧の印加で発現する界面電子的機能の理論
飯田 健二
7回真空・表面科学若手研究会, Dec. 2016, Japanese
[Invited], [Domestic Conference]

Optical Response of Supported Nanoclusters at a Dielectric Interface
Kenji Iida
日本化学会第95春季年会, Mar. 2015, English, Invited oral presentation
[Invited], [Domestic Conference]

電極電位や光によって誘起される溶液内化学過程の理論的研究
飯田 健二
研究会「化学反応のポテンシャル曲面とダイナミックス」, Mar. 2014, Japanese
[Invited], [Domestic Conference]

分子化学Ａ（分子理論化学）, 2024年, 修士課程, 総合化学院

分子化学（触媒理論）, 2024年, 修士課程, 総合化学院

化学Ⅰ, 2024年, 学士課程, 全学教育

貨幣金属クラスターにおける基底電子構造の自在変調
科学研究費助成事業
01 Apr. 2024 - 31 Mar. 2028
川脇 徳久; 飯田 健二; 佐藤 良太
日本学術振興会, 基盤研究(B), 東京理科大学, 24K01459

電極表面の帯電による化学吸着機構の変化で発現する電極反応の解明
科学研究費助成事業
01 Apr. 2024 - 31 Mar. 2027
飯田 健二
日本学術振興会, 基盤研究(C), 北海道大学, 24K08346

Principle Study of Plasmonic Nano-Intermetallics
Grants-in-Aid for Scientific Research
01 Apr. 2023 - 31 Mar. 2027
佐藤 良太; 飯田 健二; 川脇 徳久; 治田 充貴
Japan Society for the Promotion of Science, Grant-in-Aid for Scientific Research (B), Kyoto University, 23K26627

Principle Study of Plasmonic Ordered Nanoalloys
Grants-in-Aid for Scientific Research
01 Apr. 2023 - 31 Mar. 2027
佐藤 良太; 飯田 健二; 川脇 徳久; 治田 充貴
Japan Society for the Promotion of Science, Grant-in-Aid for Scientific Research (B), Kyoto University, 23H01934

原子精度で制御された高濃度異元素ドープ金属クラスターの創製
科学研究費助成事業
01 Apr. 2020 - 31 Mar. 2024
川脇 徳久; 飯田 健二; 佐藤 良太
金や銀において、超原子として扱える、金属ナノクラスター（NC）がこれまでに多数報告されている。なかでも、正20面体貴金属13原子ナノクラスターは、頂点の共有によって超原子分子と見なせる連結構造を形成することができる。しかし、銀（Ag）を基本元素として形成された超原子分子の報告はほとんどない。そこで、どのような超原子分子を合成できるかを明らかにするために、金属13原子からなる20面体のNCが2つつながった[Ag23Pd2(PPh3)10Cl7]0（Pd=パラジウム、PPh3=トリフェニルホスフィン、Cl=塩素）を合成し、幾何構造と電子構造を明らかにした。その結果、[Ag23Pd2(PPh3)10Cl7]0が合成可能な超原子分子であることを明らかにした。単結晶X線回折分析により、[Ag23Pd2(PPh3)10Cl7]0の正20面体構造内及び構造間の金属間距離は、既報の[Ag23Pt2(PPh3)10Cl7]0よりわずかに短く、金属-PPh3距離はわずかに長くなっていることが示された。いくつかの実験と密度汎関数計算に基づいて、[Ag23Pd2(PPh3)10Cl7]0と既報の[Ag23Pt2(PPh3)10Cl7]0は超原子の骨格（金属コア）が強いため[Ag25(PPh3)10Cl7]2+より安定していると結論づけた。これらの知見は、新しい超原子分子の創製に向けた明確な設計指針につながると期待される。
日本学術振興会, 基盤研究(B), 東京理科大学, 20H02552

ナノフォトニック集光体による近赤外光異性化の実証と応用
科学研究費助成事業
30 Jul. 2020 - 31 Mar. 2023
八井 崇; 飯田 健二; 田村 宏之
光異性化は古くから知られている。分子の異性体が変化することで、特性が劇的に変化するため、このような性質を利用して、近年では、光薬理学などの応用が世界的に広く行われている。しかしながら、光異性化は可視光あるいは紫外光によってしか生じない。そこで、本研究では近接場光エネルギーアップコンバージョンによって近赤外光を紫外光に変換するナノフォトニック集光体を作製し、近赤外光での異性化反応を誘起する。
エネルギーアップコンバージョンを行うために、ナノフォトニック集光体に関する基礎研究を行った。ナノフォトニック集光体では、近赤外光を照射した際に、近接場光誘起の二次高調波発生（Second Harmonic Generation: SHG）を誘起し、高効率に長波長光から紫外光を発生させるものである。ナノフォトニック集光体は大小二種類の量子ドット（Quantum dot: QD）から構成される。その際、小さいQDの基底エネルギーと大きいQDの励起エネルギーが共鳴しているものを利用する。これを隣接して合成すると、小さいQDで発生したSH光が大きいQDにエネルギー移動を起こして集光されるので、高効率に近赤外光から紫外光へのエネルギーアップコンバージョン（短波長化）が実現する。
具体的には、まずナノフォトニック集光体の有効性を示すため、大小２種類のQDを混合して、ナノフォトニック集光体の有用性を検証した。
次に、光異性体としてジアリールエテンを用いて、長波長光を用いた異性化の検証を行った。
日本学術振興会, 挑戦的研究(萌芽), 豊橋技術科学大学, 20K21118

Elucidating the mechanism of electron transfer between a nanoparticle and a thin film induced by light and voltage bias
Grants-in-Aid for Scientific Research
01 Apr. 2019 - 31 Mar. 2022
Iida Kenji
We have studied the response mechanism of heterogeneous materials to light and voltage bias. Our theoretical and computational study revealed that the interface region in heterogeneous systems governs the efficiency of the photoinduced electron transfer and the carrier distribution generated by bias voltage. Furthermore, a theoretical method based on quantum and statistical mechanical theories has been developed to investigate a heterostructure-solution interface. The developed method was applied to elucidate the photoinduced electron transfer from water to a metal nanoparticle and the property of the heterogeneous electric double layer.
Japan Society for the Promotion of Science, Grant-in-Aid for Early-Career Scientists, Hokkaido University, 19K15513

New Development in Visible Plasmonics: Theory Construction of 2nd-Generation Materials
Grants-in-Aid for Scientific Research
01 Apr. 2018 - 31 Mar. 2022
Sato Ryota
Localized surface plasmon resonance (SLPR) in the visible region is well known as a unique optical property of nano-sized coinage metals, namely, gold (Au), silver (Ag), and copper (Cu)). In our previous study, spherical nanoparticles of ordered alloy of palladium (Pd) and indium (In), B2-PdIn, were found to show LSPR properties similar to those of coinage metal nanoparticles. In this study, B2-PdIn nanoparticles were analyzed in detail as a model material, and other ordered alloys (e.g., C1-PtIn2 composed of platinum (Pt) and In) were synthesized based on the obtained material design guidelines, thereby demonstrating both experimentally and theoretically that the novel ordered alloy group without coinage metal can shows strong LSPR absorption in the visible region.
Japan Society for the Promotion of Science, Grant-in-Aid for Scientific Research (B), Kyoto University, 18H01953