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Theoretical and Computational Studies on Chemical Reactions at Surfaces/Interfaces

Research Project

Project/Area Number 21245004
Research Category

Grant-in-Aid for Scientific Research (A)

Allocation TypeSingle-year Grants
Section一般
Research Field Physical chemistry
Research InstitutionThe University of Tokyo

Principal Investigator

YAMASHITA Koichi  東京大学, 工学(系)研究科(研究院), 教授 (40175659)

Project Period (FY) 2009-04-01 – 2015-03-31
Project Status Completed (Fiscal Year 2014)
Budget Amount *help
¥47,060,000 (Direct Cost: ¥36,200,000、Indirect Cost: ¥10,860,000)
Fiscal Year 2013: ¥9,230,000 (Direct Cost: ¥7,100,000、Indirect Cost: ¥2,130,000)
Fiscal Year 2012: ¥9,230,000 (Direct Cost: ¥7,100,000、Indirect Cost: ¥2,130,000)
Fiscal Year 2011: ¥9,230,000 (Direct Cost: ¥7,100,000、Indirect Cost: ¥2,130,000)
Fiscal Year 2010: ¥9,230,000 (Direct Cost: ¥7,100,000、Indirect Cost: ¥2,130,000)
Fiscal Year 2009: ¥10,140,000 (Direct Cost: ¥7,800,000、Indirect Cost: ¥2,340,000)
Keywords局所励起ダイナミクス / 反応量子ダイナミクス / 緩和過程ダイナミクス / 有機薄膜太陽電池 / 色素増感型太陽電池 / 光触媒反応 / 酸化チタン表面 / エキシトン / 水分解光触媒 / ペロブスカイト太陽電池 / 密度汎関数法 / 多体摂動論 / バンドギャップ / バンド端エネルギー / 電子ーフォノン相互作用 / キャリア寿命 / エキシトン・ダイナミクス / 電子移動ダイナミクス / 励起エネルギー移動 / 量子Master方程式 / 界面錯体型の電荷移動遷移 / 電子注入過程 / 内部転換 / Bethe-Salpeter方程式 / 光触媒活性 / 光誘起過程 / 第一原理計算 / GW法
Outline of Final Research Achievements

We have developed the theoretical and computational methods for chemical reactions at surfaces/interfaces. The methods are applied to photoinduced energy conversion reactions. For organic solar cells, we have found that to achieve high efficiency the packing of organic donor and acceptor molecular heterojunction should be optimized. Recombination processes of surface complexes with TiO2 are treated as internal conversion, we have successfully predicted the characteristics of electron transfer from the dyes to TiO2. The determination of the spatial behavior of photoinduced excitons provides a possible explanation of the observed enhanced photocatalytic activity of TiO2 anatase nanostructure.

Report

(6 results)
  • 2014 Final Research Report ( PDF )
  • 2013 Annual Research Report
  • 2012 Annual Research Report
  • 2011 Annual Research Report
  • 2010 Annual Research Report
  • 2009 Annual Research Report
  • Research Products

    (42 results)

All 2015 2014 2013 2012 2011 2010 Other

All Journal Article (23 results) (of which Peer Reviewed: 23 results,  Acknowledgement Compliant: 4 results) Presentation (19 results) (of which Invited: 12 results)

  • [Journal Article] Organic−Inorganic Hybrid Lead Iodide Perovskite Featuring Zero Dipole Moment Guanidinium Cations: A Theoretical Analysis2015

    • Author(s)
      Giacomo Giorgi, Jun-Ichi Fujisawa, Hiroshi Segawa, Koichi Yamashita
    • Journal Title

      J. Phys. Chem. C

      Volume: 119 Issue: 9 Pages: 4694-4701

    • DOI

      10.1021/acs.jpcc.5b00051

    • Related Report
      2013 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Cation Role in Structural and Electronic Properties of 3D Organic− Inorganic Halide Perovskites: A DFT Analysis2014

    • Author(s)
      Giacomo Giorgi, Jun-Ichi Fujisawa, Hiroshi Segawa, Koichi Yamashita
    • Journal Title

      J. Phys. Chem. C

      Volume: 118 Issue: 23 Pages: 12176-12183

    • DOI

      10.1021/jp504479c

    • Related Report
      2013 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Multi-wall effects on the thermal transport properties of nanotube structures2014

    • Author(s)
      Tomoyuki Hata, Hiroki Kawai, Ryota Jono, and Koichi Yamashita
    • Journal Title

      Nanotechnology

      Volume: 25 Issue: 24 Pages: 1-8

    • DOI

      10.1088/0957-4484/25/24/245703

    • Related Report
      2013 Annual Research Report
    • Peer Reviewed
  • [Journal Article] First-principles study of fast Na diffusion in Na3P2014

    • Author(s)
      Xue-fang Yu, Giacomo Giorgia, Hiroshi Ushiyama, Koichi Yamashita
    • Journal Title

      Chemical Physics Letters

      Volume: 612 Pages: 129-133

    • Related Report
      2013 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Comparative study of Na/Li intercalation and diffusion mechanism in black phosphorus from first-principles simulation2014

    • Author(s)
      Xue-fang Yu, Hiroshi Ushiyama, and Koichi Yamashita
    • Journal Title

      Chem. Lett.

      Volume: 43 Issue: 12 Pages: 1940-1942

    • DOI

      10.1246/cl.140741

    • NAID

      130004687284

    • Related Report
      2013 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Effect of nuclear vibrations, temperature, co-adsorbed water, and dye orientation on light absorption, charge injection and recombination conditions in organic dyes on TiO22013

    • Author(s)
      Sergei Manzhos, Hiroshi Segawa and Koichi Yamashita
    • Journal Title

      Phys. Chem. Chem. Phys.

      Volume: 15 Pages: 1141-1147

    • Related Report
      2012 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Unraveling Adsorption Mechanism of Aromatic and Aliphatic Diols on TiO2 Surface by Density Functional Theory Analysis2013

    • Author(s)
      Giacomo Giorgi, Jun-Ichi Fujisawa, Hiroshi Segawa, and Koichi Yamashita
    • Journal Title

      Phys. Chem. Chem. Phys.

      Volume: 15 Pages: 9761-9767

    • Related Report
      2012 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Dynamics of STM-Induced Switching of Melamine Molecule based on First Principles Calculations of Current-Induced Force, Reaction Path, and Inelastic Vibrational Heating2013

    • Author(s)
      Tatsuhiko Ohto, Ivan Rungger, Koichi Yamashita, Hisao Nakamura, and Stefano Sanvito
    • Journal Title

      Phys. Rev. B

      Volume: 87 Pages: 205439-205439

    • Related Report
      2012 Annual Research Report
    • Peer Reviewed
  • [Journal Article] The origin of the strong interfacial charge-transfer absorption in the surface complex between TiO2 and dicyanomethylene compounds2013

    • Author(s)
      Ryota Jono, Junichi Fujisawa, Hiroshi Segawa, Koichi Yamashita
    • Journal Title

      Phys. Chem. Chem. Phys.

      Volume: 15 Pages: 18584-18588

    • Related Report
      2012 Annual Research Report
    • Peer Reviewed
  • [Journal Article] On the dual deuterium/deuteron nature of D charge distribution in the Ti host matrix: A DFT analysis2013

    • Author(s)
      Giacomo Giorgi, Paola Belanzoni, Takayoshi Asami, Koichi Yamashita
    • Journal Title

      International Journal of Hydrogen Energy

      Volume: 38 Pages: 16477-16484

    • Related Report
      2012 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Impact of short-range order and clusterization on the bandgap bowing: First-principles calculations on the electronic properties of metastable (GaAs)1-x(Ge2)x alloys2012

    • Author(s)
      H. Kawai
    • Journal Title

      Phys. Status Solidi B

      Volume: 249 Pages: 29-37

    • Related Report
      2011 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Two different lifetimes of charge separated states: A porphyrin-quinone system inf artificial photosynthesis2012

    • Author(s)
      R. Jono
    • Journal Title

      J. Phys. Chem, C

      Volume: 116 Pages: 1445-1449

    • Related Report
      2011 Annual Research Report
    • Peer Reviewed
  • [Journal Article] The effect of ligand substitution and water co-adsorption on the adsorption dynamics and energy level matching of amino-phenil acid dyes on TiO22012

    • Author(s)
      S. Manzhos
    • Journal Title

      Phys. Chem. Chem. Phys.

      Volume: 14 Pages: 1749-1755

    • Related Report
      2011 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Electron trapping at the lattice Ti atoms adjacent to the Nb dopant in Nb-doped rutile TiO22012

    • Author(s)
      H. Kamisaka
    • Journal Title

      J. Mater. Sci.

      Volume: 47 Pages: 7522-7529

    • Related Report
      2011 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Computational dye design by changing the conjugation order: failure of LR-TDDFT to predict relative excitation energies in organic dyes differing by the position of the methane unit2012

    • Author(s)
      S. Manzhos
    • Journal Title

      Chem. Phys. Lett.

      Volume: 527 Pages: 51-56

    • Related Report
      2011 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Derivative coupling constants of NK1, NK7 dyes and their relation to excited state dynamics in solar cell applications2011

    • Author(s)
      S.Manzhos, H.Segawa, K.Yamashita
    • Journal Title

      Chem.Phys.Lett

      Volume: 501 Pages: 580-586

    • Related Report
      2010 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Free-time and flxed end-point multi-target optimal control theory : Application to quantum computing2011

    • Author(s)
      K.Mishima, K.Yamashita
    • Journal Title

      Chem.Phys.

      Volume: 379 Pages: 13-22

    • Related Report
      2010 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Amphoteric behavior of Ge in GaAs : an LDA analysis2011

    • Author(s)
      G.Giorgi, K.Yamashita
    • Journal Title

      Modelling and Simulation in Materials Science and Engineering

      Volume: 19 Pages: 35001-14

    • Related Report
      2010 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Solving the vibrational Schroedinger equation without a potential energy surface using a combined neutral network collocation approach2011

    • Author(s)
      Sergei Manzhos, Koichi Yamashita, Tucker Carrington Jr.
    • Journal Title

      In Computer Physics

      Pages: 237-266

    • Related Report
      2010 Annual Research Report
    • Peer Reviewed
  • [Journal Article] A model for the dissociative adsorption of N2O on Cu(100) using a continuous energy surface2010

    • Author(s)
      Sergei Manzhos, Koichi Yamashita
    • Journal Title

      Surf.Science

      Volume: 604 Pages: 555-561

    • Related Report
      2009 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Real-time electron dynamics simulation on the adsorption of an oxygen molecule on Pt and Au clusters2010

    • Author(s)
      Yasumitsu Suzuki, Koichi Yamashita
    • Journal Title

      Chem.Phys.Lett.

      Volume: 486 Pages: 48-52

    • Related Report
      2009 Annual Research Report
    • Peer Reviewed
  • [Journal Article] First-principles study of charge-density waves on Cu surfaces covered by In, Pb, and Bi atoms : Analysis of electronic structure and surface phonons2010

    • Author(s)
      T.Ohto, A.Nojima, K.Yamashita, H.Nakamura
    • Journal Title

      Phys.Rev.B

      Volume: 82

    • Related Report
      2009 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Calculation of vibrational frequencies of H2O on Pt(111) including anharmonicity and coupling and directly from ab initio points with a molecule-independent2010

    • Author(s)
      S.Manzhos, T.Carrington Jr., K.Yamashita
    • Journal Title

      Surf.Science

      Volume: 604 Pages: 555-561

    • Related Report
      2009 Annual Research Report
    • Peer Reviewed
  • [Presentation] DFT ANALYSIS ON THE ELECTRONIC PROPERTIES OF METHYLAMMONIUM LEAD IODIDE PEROVSKITE2014

    • Author(s)
      Koichi Yamashita
    • Organizer
      QSCP XIX
    • Place of Presentation
      Taipei (Taiwan)
    • Year and Date
      2014-11-11 – 2014-11-17
    • Related Report
      2013 Annual Research Report
    • Invited
  • [Presentation] STRUCTURAL AND ELECTRONIC PROPERTIES FEATURING AMBIPOLAR TRANSPORT IN METHYLAMMONIUM LEAD IODIDE PEROVSKITE: A DFT ANALYSIS2014

    • Author(s)
      Koichi Yamashita
    • Organizer
      65th Annual Meeting of the ISE
    • Place of Presentation
      Lausanne (Switzerland)
    • Year and Date
      2014-08-31 – 2014-09-05
    • Related Report
      2013 Annual Research Report
  • [Presentation] STRUCTURAL AND ELECTRONIC PROPERTIES FEATURING AMBIPOLAR TRANSPORT IN METHYLAMMONIUM LEAD IODIDE PEROVSKITE: A DFT ANALYSIS2014

    • Author(s)
      Koichi Yamashita
    • Organizer
      248th ACS National Meeting
    • Place of Presentation
      San Francisco (USA)
    • Year and Date
      2014-08-10 – 2014-08-14
    • Related Report
      2013 Annual Research Report
  • [Presentation] A DFT ANALYSIS ON THE ELECTRONIC PROPERTIES OF METHYLAMMONIUM LEAD IODIDE PEROVSKITE2014

    • Author(s)
      Koichi Yamashita
    • Organizer
      XXV IUPAC Symposium on Photochemsitry
    • Place of Presentation
      Bordeaux (France)
    • Year and Date
      2014-07-13 – 2014-07-18
    • Related Report
      2013 Annual Research Report
  • [Presentation] Structural and Electronic Properties Featuring Ambipolar Transport in Methylammonium Lead Iodide Perovskite: A DFT Analysis2014

    • Author(s)
      Koichi Yamashita
    • Organizer
      CCMR
    • Place of Presentation
      Incheon/Seoul (Korea)
    • Year and Date
      2014-06-23 – 2014-06-27
    • Related Report
      2013 Annual Research Report
    • Invited
  • [Presentation] Electronic and Optical Properties of Nitrogen-doped Layered Manganese Oxides2013

    • Author(s)
      K. Yamashita
    • Organizer
      PACRIM10
    • Place of Presentation
      San Diego (USA)
    • Related Report
      2012 Annual Research Report
    • Invited
  • [Presentation] Theoretical Study on the Structural and Electronic Properties of Photocatalytic Materials2013

    • Author(s)
      K. Yamashita
    • Organizer
      CCMR2013
    • Place of Presentation
      Jeju Island (South Korea)
    • Related Report
      2012 Annual Research Report
    • Invited
  • [Presentation] Theoretical Study on the Structural and Electronic Properties of Photocatalytic Materials2013

    • Author(s)
      K. Yamashita
    • Organizer
      246th ACS
    • Place of Presentation
      Indianapolis (USA)
    • Related Report
      2012 Annual Research Report
    • Invited
  • [Presentation] A Theoretical Study on Electron Injection and Recombination of Surface Complexes with TiO22012

    • Author(s)
      Koichi Yamashita
    • Organizer
      Energy Materials Nanotechnology
    • Place of Presentation
      Orland (Florida, USA)
    • Related Report
      2011 Annual Research Report
    • Invited
  • [Presentation] Theoretical studies on photoinduced charge separation of dye-sensitized solar cells2012

    • Author(s)
      Koichi Yamashita
    • Organizer
      Amer. Chem. Soc.
    • Place of Presentation
      Philadelphia (Penn. USA)
    • Related Report
      2011 Annual Research Report
    • Invited
  • [Presentation] Electron trapping at the lattice Ti atoms adjacent to the Nb dopant in Nb-doped rutile TiO22012

    • Author(s)
      Koichi Yamashita
    • Organizer
      International Symposium on Transparent Conductive Materials
    • Place of Presentation
      Creta (Greece)
    • Related Report
      2011 Annual Research Report
    • Invited
  • [Presentation] Quantum transport and quantum information inf molecules2010

    • Author(s)
      Koichi Yamashita
    • Organizer
      CSTC2010
    • Place of Presentation
      カナダ(エドモントン)
    • Related Report
      2010 Annual Research Report
  • [Presentation] Electron transfer dynamics and quantum transport at molecules/solid in terfaces2010

    • Author(s)
      Koichi Yamashita
    • Organizer
      Pacifichem 2010
    • Place of Presentation
      米国(ホノルル)
    • Related Report
      2010 Annual Research Report
  • [Presentation] Quantum transport and quantum information in molecules2010

    • Author(s)
      Koichi Yamashita
    • Organizer
      CSTC2010
    • Place of Presentation
      エドモントン(カナダ)
    • Related Report
      2009 Annual Research Report
  • [Presentation] Electron transfer dynamics and quantum transport at molecules/solid interfaces2010

    • Author(s)
      Koichi Yamashita
    • Organizer
      Pacifichem 2010
    • Place of Presentation
      ホノルル(米国)
    • Related Report
      2009 Annual Research Report
  • [Presentation] GaN/ZnO合金系のバンドギャップと励起子スペクトルに関する理論的研究

    • Author(s)
      山下晃一
    • Organizer
      光機能材料研究会
    • Place of Presentation
      東大先端研センター、東京
    • Related Report
      2012 Annual Research Report
    • Invited
  • [Presentation] 有機系太陽電池のエネルギー変換過程の理解と予測に向けた計算化学

    • Author(s)
      山下晃一
    • Organizer
      物性研短期研究会
    • Place of Presentation
      東大物性研、千葉
    • Related Report
      2012 Annual Research Report
    • Invited
  • [Presentation] Theoretical Study on Electron Injection and Recombination in Organic Solar Cells

    • Author(s)
      山下晃一
    • Organizer
      NIMS Green シンポジウム
    • Place of Presentation
      物材研(つくば)
    • Related Report
      2011 Annual Research Report
    • Invited
  • [Presentation] 理論計算化学による酸化チタンの基礎科学

    • Author(s)
      山下晃一
    • Organizer
      RATO有機系太陽電池ワークショップ
    • Place of Presentation
      東大先端研(東京)
    • Related Report
      2011 Annual Research Report
    • Invited

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Published: 2009-04-01   Modified: 2019-07-29  

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