研究者データベース

飯田 健二(イイダ ケンジ)
触媒科学研究所 触媒理論研究部門
准教授

基本情報

所属

  • 触媒科学研究所 触媒理論研究部門

職名

  • 准教授

学位

  • 博士(工学)(2012年03月 京都大学)

J-Global ID

プロフィール

  • 2009年4月 - 2012年3月 日本学術振興会特別研究員(DC1)

    2012年4月 - 2013年3月 分子科学研究所 IMSフェロー

    2013年4月 - 2013年11月 日本学術振興会特別研究員(PD)

    2013年12月 - 2019年12月 分子科学研究所 助教

    2020年1月 - 現在 北海道大学触媒科学研究所 准教授

研究キーワード

  • 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   

研究分野

  • ナノテク・材料 / ナノ構造化学
  • ナノテク・材料 / エネルギー化学
  • ナノテク・材料 / 基礎物理化学
  • 情報通信 / 計算科学

学歴

  • 2009年04月 - 2012年03月   京都大学大学院   分子工学専攻 博士後期課程
  • 2007年04月 - 2009年03月   京都大学大学院   分子工学専攻 修士課程

所属学協会

  • 電気化学会   分子科学会   応用物理学会   日本化学会   触媒学会   

研究活動情報

論文

  • Kenji Iida
    J. Phys. Chem. C 126 22 9466 - 9474 2022年06月09日 [査読有り][通常論文]
  • Kenji Iida
    J. Phys. Chem. C 126 17 7492 - 7499 2022年04月 [査読有り][通常論文]
  • Kenji Iida
    Chemistry Letters 49 10 1117 - 1120 2020年10月05日 [査読有り]
  • 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 2020年10月 
    To reduce the effects of global warming, visible and near-infrared light must be used more efficiently. Deep ultraviolet light (8 eV) is required for the direct dissociation of CO2 by light; however, the introduction of a metal complex has made it possible to realize CO2 reduction with visible light. We demonstrate that the optical near field (ONF) can increase the CO2 reduction rate. For this, we used gold clusters, because they can be a suitable source for ONFs, as their size and density can be controlled by the number of gold atoms. By attaching a metal complex near gold clusters with diameters of 1.0 to 1.3 nm, we confirm that the reduction rate of CO2 to CO increased by 1.5 to 2.1 times. The gold clusters were sufficiently small; therefore, there was no plasmonic resonant peak or heat generation. Because the near-field effect is based on a photochemical reaction, it can be applied to other metal complexes used in CO2 reduction, and it has other applications such as water splitting and water purification. (C) The Authors. Published by SPIE under a Creative Commons Attribution 4.0 Unported License.
  • Electron transfer governed by light–matter interaction at metal–semiconductor interface
    Kenji Iida, Masashi Noda
    npj Computational Materials 6 5  2020年01月 [査読有り][通常論文]
  • 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  2019年06月 [査読有り][通常論文]
  • 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  2019年06月 [査読有り][通常論文]
  • 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  2019年04月 [査読有り][通常論文]
  • 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
    Comput. Phys. Commun. 235 356 - 365 2019年02月 [査読有り][通常論文]
     
    © 2018 Elsevier B.V. SALMON (Scalable Ab-initio Light–Mattersimulator for Optics and Nanoscience, http://salmon-tddft.jp) is a software package for the simulation of electron dynamics and optical properties of molecules, nanostructures, and crystalline solids based on first-principles time-dependent density functional theory. The core part of the software is the real-time, real-space calculation of the electron dynamics induced in molecules and solids by an external electric field solving the time-dependent Kohn–Sham equation. Using a weak instantaneous perturbing field, linear response properties such as polarizabilities and photoabsorptions in isolated systems and dielectric functions in periodic systems are determined. Using an optical laser pulse, the ultrafast electronic response that may be highly nonlinear in the field strength is investigated in time domain. The propagation of the laser pulse in bulk solids and thin films can also be included in the simulation via coupling the electron dynamics in many microscopic unit cells using Maxwell's equations describing the time evolution of the electromagnetic fields. The code is efficiently parallelized so that it may describe the electron dynamics in large systems including up to a few thousand atoms. The present paper provides an overview of the capabilities of the software package showing several sample calculations. Program summary: Program Title: SALMON: Scalable Ab-initio Light–Matter simulator for Optics and Nanoscience Program Files doi: http://dx.doi.org/10.17632/8pm5znxtsb.1 Licensing provisions: Apache-2.0 Programming language: Fortran 2003 Nature of problem: Electron dynamics in molecules, nanostructures, and crystalline solids induced by an external electric field is calculated based on first-principles time-dependent density functional theory. Using a weak impulsive field, linear optical properties such as polarizabilities, photoabsorptions, and dielectric functions are extracted. Using an optical laser pulse, the ultrafast electronic response that may be highly nonlinear with respect to the exciting field strength is described as well. The propagation of the laser pulse in bulk solids and thin films is considered by coupling the electron dynamics in many microscopic unit cells using Maxwell's equations describing the time evolution of the electromagnetic field. Solution method: Electron dynamics is calculated by solving the time-dependent Kohn–Sham equation in real time and real space. For this, the electronic orbitals are discretized on a uniform Cartesian grid in three dimensions. Norm-conserving pseudopotentials are used to account for the interactions between the valence electrons and the ionic cores. Grid spacings in real space and time, typically 0.02 nm and 1 as respectively, determine the spatial and temporal resolutions of the simulation results. In most calculations, the ground state is first calculated by solving the static Kohn–Sham equation, in order to prepare the initial conditions. The orbitals are evolved in time with an explicit integration algorithm such as a truncated Taylor expansion of the evolution operator, together with a predictor–corrector step when necessary. For the propagation of the laser pulse in a bulk solid, Maxwell's equations are solved using a finite-difference scheme. By this, the electric field of the laser pulse and the electron dynamics in many microscopic unit cells of the crystalline solid are coupled in a multiscale framework.
  • 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年 [査読有り][通常論文]
  • Meng Zhou, Chenjie Zeng, Matthew Y. Sfeir, Mircea Cotlet, Kenji Iida, Katsuyuki Nobusada, Rongchao Jin
    JOURNAL OF PHYSICAL CHEMISTRY LETTERS 8 17 4023 - 4030 2017年09月 [査読有り][通常論文]
     
    Understanding the correlation between the atomic structure and optical properties of gold nanoclusters is essential for exploration of their functionalities and applications involving light harvesting and electron transfer. We report the femto-nanosecond excited state dynamics of a periodic series of face-centered cubic (FCC) gold nanoclusters (including Au-28, Au-36, Au-44, and Au-52), which exhibit a set of unique features compared with other similar sized clusters. Molecular-like ultrafast Sn -> S-1 internal conversions (i.e., radiationless electronic transitions) are observed in the relaxation dynamics of FCC periodic series. Excited-state dynamics with near-HOMO-LUMO gap excitation lacks ultrafast decay component, and only the structural relaxation dominates in the dynamical process, which proves the absence of core-shell relaxation. Interestingly, both the relaxation of the hot carriers and the band-edge carrier recombination become slower as the size increases. The evolution in excited-state properties of this FCC series offers new insight into the structure-dependent properties of metal nanoclusters, which will benefit their optical energy harvesting and photocatalytic applications.
  • Kenji Iida, Katsuyuki Nobusada
    JOURNAL OF PHYSICS-CONDENSED MATTER 29 14 145503  2017年04月 [査読有り][通常論文]
     
    We have performed first-principles studies of the electronic properties of Cu-diamond hetero-integrated systems, particularly placing emphasis on elucidating the effects of surface modification of diamond with H or O. It is found that the electronic properties crucially depend on the chemical compositions of the modified atomically thin interface region. The local density of states (LDOS) of the H-terminated diamond moiety near the Cu surface exhibits a clearly different distribution from that near the vacuum region, whereas the LDOS of the O-terminated diamond is almost independent of the Cu deposition. In other words, the effects of the electronic interactions between Cu and diamond on the electronic properties in the interface region are readily controlled by surface modification with only one atomic (i. e. H or O) layer. Electric field (EF) effects on the Cu-diamond systems also strongly depend on the electronic details, i. e. atomistic modification in the interface regions. In particular, at the interface between the H-terminated diamond moiety and the vacuum region, its conduction band energy is strongly affected by an applied EF much more than the valence band energy; that is, the band gap can be varied with an applied EF. The band gap variation is found to be attributed to an atomistic level difference in the spatial extension of the valence and conduction bands and thus is not explained with a macroscopic band diagram model. It has been demonstrated that the electronic properties of hetero-integrated systems are described and controlled well by carefully designing atomically thin interface regions.
  • Kenji Iida, Masashi Noda, Katsuyuki Nobusada
    JOURNAL OF CHEMICAL PHYSICS 146 8 084706  2017年02月 [査読有り][通常論文]
     
    We have developed a theoretical approach for describing the electronic properties of hetero-interface systems under an applied electrode bias. The finite-temperature density functional theory is employed for controlling the chemical potential in their interfacial region, and thereby the electronic charge of the system is obtained. The electric field generated by the electronic charging is described as a sawtooth- like electrostatic potential. Because of the continuum approximation of dielectrics sandwiched between electrodes, wetreat dielectrics with thicknesses in a wide range from a fewnanometers to more than several meters. Furthermore, the approach is implemented in our original computational program named grid-based coupled electron and electromagnetic field dynamics (GCEED), facilitating its application to nanostructures. Thus, the approach is capable of comprehensively revealing electronic structure changes in hetero-interface systems with an applied bias that are practically useful for experimental studies. We calculate the electronic structure of a SiO2-graphene-boron nitride (BN) system in which an electrode bias is applied between the graphene layer and an electrode attached on the SiO2 film. The electronic energy barrier between graphene and BN is varied with an applied bias, and the energy variation depends on the thickness of the BN film. This is because the density of states of graphene is so low that the graphene layer cannot fully screen the electric field generated by the electrodes. We have demonstrated that the electronic properties of hetero-interface systems are well controlled by the combination of the electronic charging and the generated electric field. Published by AIP Publishing.
  • Kenji Iida, Katsuyuki Nobusada
    Phys. Chem. Chem. Phys. 18 23 15639 - 15644 2016年06月 [査読有り][通常論文]
     
    We performed first-principles studies of electric field (EF) effects on the electronic properties of silicene-amine (NH3 and NH2CH3) hetero-interface systems focusing on the electronic interactions at the interface. The band gaps of the systems increase with a positive applied EF but decrease with a negative EF; that is, the band gaps monotonically vary on changing the applied EF from negative to positive. The phenomenon of band gap variation with the sign of the applied EF is a characteristic feature of hetero-interface systems. We revealed the mechanism of the electronic structure change in silicene-amine due to an applied EF by visualizing the electron density change. It is shown that the electronic polarizations in both the Si-N chemical bond region and the silicene-layer region determine the characteristic band gap variation. Furthermore, the tunable energy range of the band gap of the silicene-amine is considerably higher than the range of a silicene monolayer; thus, the idea of controlling the band gaps of hetero-interface systems in combination with application of an EF bias is suitable for designing various devices that are difficult to fabricate with homogeneous two-dimensional materials such as silicene and graphene.
  • 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 2016年03月 [査読有り][通常論文]
     
    Revealing the size-dependent periodicities (including formula, growth pattern, and property evolution) is an important task in metal nanocluster research. However, investigation on this major issue has been complicated, as the size change is often accompanied by a structural change. Herein, with the successful determination of the Au-44(TBBT)(28) structure, where TBBT = 4-tert-butylbenzenethiolate, the missing size in the family of Au-28(TBBT)(20), Au-36(TBBT)(24), and Au-52(TBBT)(32) nanoclusters is filled, and a neat "magic series" with a unified formula of Au8n+4(TBBT)(4n+8) (n = 3-6) is identified. Such a periodicity in magic numbers is a reflection of the uniform anisotropic growth patterns in this magic series, and the n value is correlated with the number of (001) layers in the face-centered cubic lattice. The size-dependent quantum confinement nature of this magic series is further understood by empirical scaling law, classical "particle in a box" model, and the density functional theory calculations.
  • Kenji Iida, Masashi Noda, Katsuyuki Nobusada
    JOURNAL OF PHYSICAL CHEMISTRY C 120 5 2753 - 2759 2016年02月 [査読有り][通常論文]
     
    We analyze the electronic structures and optical absorption spectrum of Au-133(SPh-tBu)(52), particularly in terms of interface electronic properties between the Au core and the thiolate ligands. Computations are performed by using the time-dependent density functional theory approach in real-time and real-space that has recently been developed by our group. Local density of states analysis reveals a relationship between an icosahedral Au core and a thiolate-protected Au cluster; Au atoms associated with the edge or surface sites of the icosahedral core anchor the ligands to the core, whereas Au atoms associated with the apex sites bridge two thiolates forming -S-Au-S- bonds. We compare the optical absorption spectrum of Au-133(SPh-tBu)(52) with that of an icosahedral Au-146 bare cluster to clarify effects of the ligands on the optical absorption. The absorption intensity for Au-133(SPh-tBu)(52) is obviously higher than that for the bare cluster. The significant increase in the optical absorption of Au-133(SPh-tBu)(52) is attributed to mutual enhancement of electric polarizations induced both in the Au core and in the thiolate ligands. The effect of the enhancement is computationally visualized by analyzing the electric fields generated in the Au core and the thiolate ligands.
  • Kenji Iida, Masashi Noda, Katsuyuki Nobusada
    JOURNAL OF CHEMICAL PHYSICS 142 21 214702  2015年06月 [査読有り][通常論文]
     
    We develop a computational method for optical response of a supported cluster on a dielectric substrate. The substrate is approximated by a dielectric continuum with a frequency-dependent dielectric function. The computational approach is based on our recently developed first-principles simulation method for photoinduced electron dynamics in real-time and real-space. The approach allows us to treat optical response of an adsorbate explicitly taking account of interactions at an interface between an adsorbate and a substrate. We calculate optical absorption spectra of supported Ag-n (n = 2, 54) clusters, changing the dielectric function of a substrate. By analyzing electron dynamics in real-time and real-space, we clarify the mechanisms for variations in absorption spectra, such as peak shifts and intensity changes, relating to various experimental results for optical absorption of supported clusters. Attractive and repulsive interactions between an adsorbate and a substrate result in red and blue shifts, respectively, and the intensity decreases by energy dissipation into a substrate. We demonstrate that optical properties can be controlled by varying the dielectric function of a substrate. (C) 2015 AIP Publishing LLC.
  • Kenji Iida, Masashi Noda, Kazuya Ishimura, Katsuyuki Nobusada
    JOURNAL OF PHYSICAL CHEMISTRY A 118 47 11317 - 11322 2014年11月 [査読有り][通常論文]
     
    Cluster-size dependence of localized surface plasmon resonance (LSPR) for Aun nanoclusters (n = 54, 146, 308, 560, 922, 1414) is investigated by using our recently developed computational program of first-principles calculations for photoinduced electron dynamics in nanostructures. The size of Au-1414 (3.9 nm in diameter) is unprecedentedly large in comparison with those addressed in previous first-principles calculations of optical response in nanoclusters. These computations enable us to clearly see that LSPR gradually grows and the LSPR peaks red shift with increasing cluster size. The growth of LSPR is visualized in real space, demonstrating that electron charge distributions oscillate in a collective manner around the outermost surface region of the clusters. We further illustrate that the core d electrons screen the collective oscillation of the conduction-like s electrons.
  • Kenji Iida, Masashi Noda, Katsuyuki Nobusada
    JOURNAL OF CHEMICAL PHYSICS 141 12 124124  2014年09月 [査読有り][通常論文]
     
    We propose a theoretical approach for optical response in electrochemical systems. The fundamental equation to be solved is based on a time-dependent density functional theory in real-time and real-space in combination with its finite temperature formula treating an electrode potential. Solvation effects are evaluated by a dielectric continuum theory. The approach allows us to treat optical response in electrochemical systems at the atomistic level of theory. We have applied the method to surface-enhanced Raman scattering (SERS) of 4-mercaptopyridine on an Ag electrode surface. It is shown that the SERS intensity has a peak as a function of the electrode potential. Furthermore, the real-space computational approach facilitates visualization of variation of the SERS intensity depending on an electrode potential. (C) 2014 AIP Publishing LLC.
  • Yoshihiro Matsumura, Kenji Iida, Hirofumi Sato
    CHEMICAL PHYSICS LETTERS 584 103 - 107 2013年10月 [査読有り][通常論文]
     
    The ionization and excitation processes of aniline in aqueous solutions are investigated by the method of RISM-SCF-SEDD (reference interaction site model self-consistent field with the spatial electron density distribution). Four different models are employed to characterize the response of the solvation upon the ionization and excitation. A simple treatment for estimation of the spectral width is also proposed. (C) 2013 Elsevier B. V. All rights reserved.
  • Kenji Iida, Tomokazu Yasuike, Katsuyuki Nobusada
    JOURNAL OF CHEMICAL PHYSICS 139 10 104101  2013年09月 [査読有り][通常論文]
     
    We present a theoretical method to investigate electrochemical processes on the basis of a finite-temperature density functional theory (FT-DFT) approach combined with our recently developed open-boundary cluster model (OCM). A semi-infinite electrode is well mimicked by a finite-sized simple cluster with an open quantum boundary condition rationalized by OCM. An equilibrium state between adsorbates and an electrode is described by the grand canonical formulation of FT-DFT. These implements allow us to calculate electronic properties of an adsorbate and electrode system at a constant chemical potential mu, i.e., electrode potential. A solvation effect is approximated by a conductor-like polarized continuum model. The method is applied to the electrochemical processes of Ag+ adsorption on Au(111) and Ag(111). The present constant mu approach has proved essential to electrochemical systems, demonstrating that the method qualitatively reproduces the experimental evidence that Ag+ adsorbs more on the Au electrode than the Ag one, while the conventional quantum chemistry approach with a constant number of electrons incorrectly gives exactly the opposite result. (C) 2013 AIP Publishing LLC.
  • Kenji Iida, Hirofumi Sato
    JOURNAL OF CHEMICAL PHYSICS 137 3 034506  2012年07月 [査読有り][通常論文]
     
    Solvation dynamics is one of the central subjects in solution chemistry. Site-site Smoluchowski-Vlasov (SSSV) equation is a diffusion equation for molecular liquid to analytically calculate the van Hove time correlation function. However, the application has been limited to simple solvent system such as liquid water because of the difficulty in solving the equation. In this study, an extended treatment of SSSV equation is proposed, which is applicable to a wide range of solution systems including mixed solution, electrolyte solution, and infinitely dilute solution. The present treatment realizes computation of the dynamics in LiCl aqueous solution, NaCl aqueous solution, and infinitely dilute aqueous solution of Li+ and Cs+ at the molecular level. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4732760]
  • Kenji Iida, Hirofumi Sato
    JOURNAL OF CHEMICAL PHYSICS 136 24 244502  2012年06月 [査読有り][通常論文]
     
    We propose a theory to describe time-dependent solvation structure near solid-liquid interface. Recently, we have developed two-dimensional-reference interaction site model to describe solvation structure near solid-liquid interface at the equilibrium state. In the present study, the theory is extended to treat dynamical aspect of the solvation; site-site Smoluchowski-Vlasov equation and surrogate Hamiltonian description are utilized to deal with the time-dependency. This combination enables us to access a long-time behavior of solvation dynamics. We apply the theory to a model system consisting of an atomistic wall and water solvent, and discuss the hydration structure dynamics near the interface at the molecular-level. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4729750]
  • Kenji Iida, Hirofumi Sato
    JOURNAL OF CHEMICAL PHYSICS 136 14 144510  2012年04月 [査読有り][通常論文]
     
    Ionization potential (ionization energy) is a fundamental quantity characterizing electronic structure of a molecule. It is known that the energy in solution phase is significantly different from that in the gas phase. In this report, vertical and adiabatic ionization processes in aqueous solution are studied based on a hybrid method of quantum chemistry and statistical mechanics called reference interaction site model-SCF-spacial electron density distribution method. A role of solvation effect is elucidated through molecular level information, i.e., solvent distribution function around solute molecule. By utilizing the linear response regime, a simple expression to evaluate the spectral width from the distribution function is proposed and compared with experimental data. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.3700225]
  • Kenji Iida, Hirofumi Sato
    JOURNAL OF PHYSICAL CHEMISTRY B 116 7 2244 - 2248 2012年02月 [査読有り][通常論文]
     
    An aqueous solution of monoethanol amine (MEA) has been utilized in an industrial process of CO2 absorption. The chemical reaction between CO2 and MEA, which is employed in the process, consists of two steps. After the formation of the MEA-CO2 complex ("capture"), a proton transfers from the complex to give a final product. In the present study, the overall mechanism of the reaction is discussed, especially focusing on the proton transfer step. Using RISM-SCF-SEDD, a hybrid method of electronic structure theory and statistical mechanics for molecular liquid, we clarified that the role of MEA as a base is crucial in the proton transfer step.
  • Kenji Iida, Hirofumi Sato
    JOURNAL OF CHEMICAL PHYSICS 135 24 244702  2011年12月 [査読有り][通常論文]
     
    We develop a new equation to describe solvation structure near solid-liquid interface at the atomic-level. The developed equation focuses on anisotropy of solvation structure near the interface by using two-dimensional density distribution of solvent along two directions, one of which is perpendicular to the interface and the other is parallel to the interface. As a first application of the equation, we treat a system where a solid modeled by an atomistic wall is immersed in solvent water. The preferential adsorption position of water molecules and the change of water orientation by charging the wall are discussed. (C) 2011 American Institute of Physics. [doi: 10.1063/1.3668468]
  • Kenji Iida, Daisuke Yokogawa, Atsushi Ikeda, Hirofumi Sato, Shigeyoshi Sakaki
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS 11 38 8556 - 8559 2009年 [査読有り][通常論文]
     
    Carbon dioxide is recognized as a typical greenhouse gas and drastic reduction of CO(2) emissions from industrial process is becoming more and more important in relation to global warming. In fact, the reaction between monoethanolamine (MEA) and CO(2) in aqueous solution has been widely used for the removal from flue gases. In this study, the role of the interplay between solvent water and nitrogen (MEA)-carbon (CO(2)) bond formation is discussed based on the molecular theory using RISM-SCF-SEDD, which is the hybrid method of quantum chemistry of solute and statistical mechanics of solvent.
  • Kenji Iida, Daisuke Yokogawa, Hirofumi Sato, Shigeyoshi Sakaki
    JOURNAL OF CHEMICAL PHYSICS 130 4 044107  2009年01月 [査読有り][通常論文]
     
    The orbital energy of molecule is significantly shifted upon going from gas phase to solution phase. Based on Koopmans' theorem, the shift should be related to the change of ionization potential. However, the computed shift looks usually random and clear understanding has not been attained yet. Furthermore it is obtained only after solving complicated equations. In this study, we report a systematic framework for understanding the orbital energy shift by solvation effect and simple approximate formulae are presented.
  • Hirofumi Sato, Kenji Iida, Daisuke Yokogawa, Atsushi Ikeda, Shigeyoshi Sakaki
    SELECTED PAPERS FROM ICNAAM 2007 AND ICCMSE 2007 1046 44 - 47 2008年 [査読有り][通常論文]
     
    Two recently developed theoretical tools to deal with chemical processes in solution phase are presented. One is RISM-SCF theory that is a hybrid method of quantum chemistry and statistical mechanics for molecular liquids. The other is an new analysis method for wave function in terms of resonance structure based on the second quantization technique.
  • Kenji Iida, Daisuke Yokogawa, Hirofumi Sato, Shigeyoshi Sakaki
    CHEMICAL PHYSICS LETTERS 443 4-6 264 - 268 2007年08月 [査読有り][通常論文]
     
    It is known that the solvation effect plays a crucial role in a ubiquitous reaction, CO2 + OH- -> HCO3-. There is no barrier in the gas phase whereas the barrier exists in aqueous solution. We study the origin of the barrier by using the RISM-SCF method, which provides both of quantum chemical and statistical mechanical information on the solution system from the first principle. The solvation structure and free energy are discussed from the view points of atomic and spatial contributions in the vicinity of the solute molecule. The result is also compared with the dielectric continuum model. (C) 2007 Elsevier B.V. All rights reserved.

講演・口頭発表等

  • 不均一触媒の光や電圧に対する応答の理論計算研究  [招待講演]
    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 2021年11月 シンポジウム・ワークショップパネル(指名)
  • ナノ界面系の光や電圧に対する応答の理論的研究  [招待講演]
    飯田健二
    第15回分子科学討論会 2021年09月 口頭発表(招待・特別)
  • 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  [招待講演]
    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 2021年01月
  • ナノ界面系の光や電圧に対する応答機構の理論的研究  [招待講演]
    飯田健二
    第433回触媒科学研究所コロキウム 2020年03月
  • First-Principles Study of Heterostructures Consisting of Two-Dimensional Layered Materials under Light and Voltage Bias  [招待講演]
    Kenji Iida
    17th Japan-Korea Symposium on Molecular Science 「Advances in Materials and Molecular Sciences」 2019年07月
  • Massively Parallel Calculations for Photoexcited Electron Dynamics in Nanostructures  [招待講演]
    Kenji Iida
    二国間共同研究 オープンセミナー 「Theoretical and Computational Chemistry of Complex Systems」 2019年07月
  • Photoinduced Electron Dynamics of Heterointerface Systems Simulated by Massively Parallel Calculations  [招待講演]
    Kenji Iida
    International Symposium on Ab Initio Electron Dynamics Simulations 2018 2018年10月 口頭発表(招待・特別)
  • Control of Photoinduced Electron Transfer in MoS2-Graphene Heterostructure by Applied Bias Voltage  [招待講演]
    Kenji Iida
    International Workshop on Nanoscale electron-phonon interactions via energy dissipation and fluctuation 2018 2018年07月
  • 光や電圧の印加で発現する界面電子的機能の理論  [招待講演]
    飯田 健二
    7回真空・表面科学若手研究会 2016年12月
  • Optical Response of Supported Nanoclusters at a Dielectric Interface  [招待講演]
    飯田 健二
    日本化学会第95春季年会 2015年03月 口頭発表(招待・特別)
  • 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  [招待講演]
    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」 2014年03月

その他活動・業績

受賞

  • 2019年09月 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 
    受賞者: 飯田健二
  • 2010年09月 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~ 
    受賞者: 飯田健二
  • 2009年11月 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 
    受賞者: 飯田健二
  • 2008年11月 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 
    受賞者: 飯田健二

教育活動情報

主要な担当授業

  • 分子化学A(分子理論化学)
    開講年度 : 2021年
    課程区分 : 修士課程
    開講学部 : 総合化学院
    キーワード : シュレディンガー方程式,分子軌道法,ハートリー・フォック方程式,密度汎関数理論,ボルン・オッペンハイマー近似,ポテンシャルエネルギー曲面,振動回転状態,遷移状態,反応経路,ダイナミクス,凝縮系,分子シミュレーション
  • 大学院共通授業科目(一般科目):自然科学・応用科学
    開講年度 : 2021年
    課程区分 : 修士課程
    開講学部 : 大学院共通科目
    キーワード : Photofunctional molecules, Semiconductor, Quantum chemical calculation, Nanomaterial, Catalyst, Energy source, Diffusion, Reaction
  • 総合化学特論Ⅰ(Modern Trends in Physical and Material Chemistry)
    開講年度 : 2021年
    課程区分 : 修士課程
    開講学部 : 総合化学院
    キーワード : Photofunctional molecules, Semiconductor, Quantum chemical calculation, Nanomaterial, Catalyst, Energy source, Diffusion, Reaction
  • 大学院共通授業科目(一般科目):自然科学・応用科学
    開講年度 : 2021年
    課程区分 : 修士課程
    開講学部 : 大学院共通科目
    キーワード : catalysis, reaction mechanism, catalyst design, electrocatalysis
  • 先端総合化学特論Ⅰ
    開講年度 : 2021年
    課程区分 : 博士後期課程
    開講学部 : 総合化学院
    キーワード : Photofunctional molecules, Semiconductor, Quantum chemical calculation, Nanomaterial, Catalyst, Energy source, Diffusion, Reaction
  • 環境と人間
    開講年度 : 2021年
    課程区分 : 学士課程
    開講学部 : 全学教育
    キーワード : 触媒、化学物質、環境とエネルギー、持続的な社会発展
  • 化学Ⅰ
    開講年度 : 2021年
    課程区分 : 学士課程
    開講学部 : 全学教育
    キーワード : 原子の構造、原子軌道、化学結合、混成軌道、物質の三態、電解質溶液

大学運営

委員歴

  • 2020年09月 - 現在   分子科学会運営委員(広報委員会)
  • 2021年09月   第15回分子科学討論会実行委員
  • 2021年09月   電気化学会   2021年電気化学秋季大会実行委員
  • 2018年05月   第21回理論化学討論会実行委員


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