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Theoretical studies on the catalytic activities of metal and metal oxide surfaces and metal clusters

Research Project

Project/Area Number 03453087
Research Category

Grant-in-Aid for General Scientific Research (B)

Allocation TypeSingle-year Grants
Research Field 工業物理化学・複合材料
Research InstitutionKYOTO UNIVERSITY

Principal Investigator

NAKATUJI Hiroshi  Kyoto University, Engineering, Professor, 工学部, 教授 (90026211)

Co-Investigator(Kenkyū-buntansha) NAKAI Hiromi  Kyoto University, Engineering, Instructor, 工学部, 助手 (00243056)
HADA Masahiko  Kyoto University, Engineering, Instructor, 工学部, 助手 (20228480)
三木 定雄  京都大学, 工学部, 助手 (30135537)
Project Period (FY) 1991 – 1992
Project Status Completed (Fiscal Year 1992)
Budget Amount *help
¥6,900,000 (Direct Cost: ¥6,900,000)
Fiscal Year 1992: ¥2,700,000 (Direct Cost: ¥2,700,000)
Fiscal Year 1991: ¥4,200,000 (Direct Cost: ¥4,200,000)
KeywordsCatalytic reaction / Metal oxide / Metal cluster / Metal surface / Molcular orbital / SAC / SAC - CI method / Dipped Adcluster Model / 触媒作用 / 固体表面 / 光反応 / 解離吸着
Research Abstract

Structures and reactivities of molecular systems interacting with naked metals, metal clusters, and metal surfaces are of much importance to investigate elementary processes of catalytic reactions on various surfaces. In this research project, we have studied several subjects of these topics by quantum mechanical methods. We make abstracts of these topics as follows.
1. Halogen chemisorption on an alkali-metal surface: Halogen chemisorption on an alkali metal surface involves 'hapooning', surface chemiluminescence, and surface electron emission. We investigate these phenomena by the DAM and the SAC/SAC-CI method. We found that the hapooning process and the surface chemiluminescence are one electron transfer processes between the bulk metal and Cl_2 through the highest-spin coupling mechanism. The surface electron emission is two electron process, one electron being transferred from the surface to Cl_2 and the other emitted out of the surface.
2. Chemisorption of H_2 on a ZrO_2 surface: O … More n a ZrO_2 surface, three types of H-H stretching and two types of Zr-H stretching have been observed by IR spectroscopy, suggesting that the three types of molecularly adsorbed sites and two types of dissociative adsorption exist on a ZrO_2 surface. The adsorption of H_2 on a ZrO_2 surface is investigated by using a cluster model with the Mudelung potential. We found two types of molecularly adsorbed hydrogen molecule and one type of dissociative adsorption.
3. Dative metal-metal bond: The nature of metal-metal bonds in the binuclear complexes (OC)_5Os-M(CO)_5 (M=W,Cr) is studied and compared with that of the covalent bonds in (OC)_5M-M(CO)_5 (M=Re,Mn). We confirm that the former complexes have a dative metal-metal bond, as suggested experimentally. The Os(CO)_5 fragment acts as an electron donor to the M(CO)_5 fragments.
4. Ground and excited states of metal complexes: The SAC/SAC-CI methods are applied to the calculations of the ground and excited states of RuO_4, OsO_4, and MnO^-_. The experimental spectra of these complexes are well reproduced by the present calculations. Less

Report

(3 results)
  • 1992 Annual Research Report   Final Research Report Summary
  • 1991 Annual Research Report
  • Research Products

    (35 results)

All Other

All Publications (35 results)

  • [Publications] H.Nakatsuji: "Dipped Adcluster Model for Chemisorptions and Catalytic Reactions on a Metal Surface:Image Force Correction and Applications to Pd-O2 Adclusters" J.Chem.Phys.95(1). 640-647 (1991)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1992 Final Research Report Summary
  • [Publications] H.Nakatsuji: "Dipped Adcluster Model Study for the End-on Chemisorption of O2 on an Ag Surface" Can.J.Chem.42. 404-408 (1992)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1992 Final Research Report Summary
  • [Publications] Y.Fukunishi: "Modifications for ab initio Calculations of the Moderately Large Embedded Cluster Model.Hydrogen Adsorption on a Lithium Surface" J.Chem.Phys.97(9). 6535-6543 (1992)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1992 Final Research Report Summary
  • [Publications] H.Nakatsuji: "Theoretical Model Studies for Surface-Molecule Interacting Systems" Intern.J.Quantum Chemistry,Symposium. 26. 725-736 (1992)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1992 Final Research Report Summary
  • [Publications] H.Nakatsuji: "Electronic Structures of Dative Metal-Metal Bonds;Ab initio Molecular Orbital Calculations of(OC)5Os-M(CO)5(M=W,Cr)in Comparison with(OC)5M-M(CO)5(M=Re,Mn)" Inorg.Chem.31(10). 1740-1744 (1992)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1992 Final Research Report Summary
  • [Publications] H.Nakai: "Theoretical Study on the Ground and Excited States of MnO4^-" J.Chem.Phys.95(11). 8287-8291 (1991)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1992 Final Research Report Summary
  • [Publications] H. Nakatsuji, H. Nakai, and Y. Fukunishi: "Dipped Adcluster Model for Chemisorptions and Catalytic Reactions on a Metal Surface: Image Force Correlation and Applications to Pd-O_2 Adclusters" J. Chem. Phys.95(1). 640-647 (1991)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1992 Final Research Report Summary
  • [Publications] H. Nakai, Y. Ohmori, and H. Nakatsuji: "Theoretical Study on the Ground and Excited States of MnO_4^-" J. Chem. Phys.95(11). 8287 (1991)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1992 Final Research Report Summary
  • [Publications] H. Nakatsuji and S. Saito: "Excited and Ionized States of RuO_4 and OsO_4 Studied by SAC and SAC-CI Method" J. Quantum Chem.39. 93-113 (1991)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1992 Final Research Report Summary
  • [Publications] H. Nakatsuji: "Description of Two- and Many-Electron Processes by the SAC-CI Method" Chem. Phys. Lett.177(3). 331-337 (1991)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1992 Final Research Report Summary
  • [Publications] H. Nakatsuji and Y. Fukunishi: "Theoretical Study of the Hydrogen Chemisorption on a ZnO Surface" Intern. J. Quantum Chem.42. 1101-1114 (1992)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1992 Final Research Report Summary
  • [Publications] H. Nakatsuji and H. Nakai: "Dipped Adcluster Model Study for the End-on Chemisorption of O_2 on an Ag Surface" Can. J. Chem.70. 404-408 (1992)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1992 Final Research Report Summary
  • [Publications] Y. Fukunishi and H. Nakatsuji: "Modifications for ab initio Calculations of the Moderately Large Embedded Cluster Model. Hydrogen Adsorption on a Lithium Surface" J. Chem. Phys.97(9). 6535-6543 (1992)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1992 Final Research Report Summary
  • [Publications] H. Nakatsuji: "Theoretical Model Studies for Surface-Molecule Interacting Systems" Intern. J. Quantum Chemistry, Symposium. 26. 725-736 (1992)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1992 Final Research Report Summary
  • [Publications] H. Nakatsuji and H. Nakai: "Dipped Adcluster Model Study for Molecular and Dissociative Chemisorption of O_2 on an Ag Surface" J. Chem. Phys.98(3). 2423-2436 (1993)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1992 Final Research Report Summary
  • [Publications] H. Nakatsuji, M. Hada, and A. Kawashima: "Electronic Structures of Dative Metal-Metal Bonds; Ab initio Molecular Orbital Calculations of (OC)_5Os-M(CO)_5(M=W,Cr) in Comparison with (OC)_5M-M(CO)_5 (M=Re,Mn)" Inorg. Chem.31(10). 1740-1744 (1992)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1992 Final Research Report Summary
  • [Publications] H. Nakatsuji, M. Hada, and K. Kondo: "Does the Schrock-Type Metal-Silylene Complex Exist ?" Chem. Phys. Lett.196(5). 404-409 (1992)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1992 Final Research Report Summary
  • [Publications] M. Sugimoto, M. Kanayama, and H. Nakatsuji: "Theoretical Study on Metal NMR Chemical Shifts. Niobium Complexes" J. Phys. Chem.96(11). 4375-4381 (1992)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1992 Final Research Report Summary
  • [Publications] H. Nakatsuji, T. Inoue, and T. Nakao: "Theoretical Study on Metal NMR Chemical Shifts. Electric Mechanism of the Sn Chemical Shifts" J. Phys. Chem.96(20). 7953-7958 (1992)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1992 Final Research Report Summary
  • [Publications] H. Nakatsuji and M. Izawa: "Calculation of the Hyperfine Splitting Constants for the Ground and Excited States of NH_2 Radical" J. Chem. Phys.97(1). 435-439 (1992)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1992 Final Research Report Summary
  • [Publications] H. Nakatsuji, M. Ehara, M. H. Palmer and M. F. Guest: "Theoretical Study on the Excited and lonized States of Titanium Tetrachloride" J. Chem. Phys.97(4). 2561-2570 (1992)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1992 Final Research Report Summary
  • [Publications] H. Nakatsuji and H. Nakai: "Potential Energy Curves of Dioxygen Anion Species : O_2^- and O_2^<2->" Chem. Phys. Letters. 197(4,5). 339-345 (1992)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1992 Final Research Report Summary
  • [Publications] H.Nakatsuji: "Dipped Adcluster Model for Chemisorptions and Catalytic Reactions on a Metal Surface:Image Force Correction and Applications to Pd-O_2 Adclusters" J.Chem.Phys.95(1). 640-647 (1991)

    • Related Report
      1992 Annual Research Report
  • [Publications] H.Nakatsuji: "Dipped Adcluster Model Study for the End-on Chemisorption of O_2 on an Ag Surface" Can.J.Chem.42. 404-408 (1992)

    • Related Report
      1992 Annual Research Report
  • [Publications] Y.Fukunishi: "Modifications for ab initio Calculations of the Moderately Large Embedded Cluster Model.Hydrogen Adsorption on a Lithium Surface" J.Chem.Phys.97(9). 6535-6543 (1992)

    • Related Report
      1992 Annual Research Report
  • [Publications] H.Nakatsuji: "Theoretical Model Studies for Surface-Molecule Interacting Systems" Intern.J.Quantum Chemistry,Symposium. 26. 725-736 (1992)

    • Related Report
      1992 Annual Research Report
  • [Publications] H.Nakatsuji: "Electronic Structures of Dative Metal-Metal Bonds;Ab initio Molecular Orbital Calculations of(OC)_5Os-M(CO)_5(M=W,Cr)in Comparison with (OC)_5M-M(CO)_5(M=Re,Mn)" Inorg.Chem.31(10). 1740-1744 (1992)

    • Related Report
      1992 Annual Research Report
  • [Publications] H.Nakai: "Theoretical Study on the Ground and Excited States of MnO^-_4" J.Chem.Phys.95(11). 8287- (1991)

    • Related Report
      1992 Annual Research Report
  • [Publications] H.Nakatsuji,H.Nakai,and Y.Fukunishi: "“Dipped Adcluster Model for Chemisorption and Catalytic Reactions on a Metal Surface:Image Force Correction and Applications to PdーO_2 Adclusters"" J.Chem.Phys.95(1). 640-647 (1991)

    • Related Report
      1991 Annual Research Report
  • [Publications] H.Nakai,Y.Ohmori,and H.Nakatsuji: "“Theoretical Study on the Ground and Excited States of MnO_4"" J.Chem.Phys.95(11). 8287-8291 (1991)

    • Related Report
      1991 Annual Research Report
  • [Publications] H.Nakatsuji and Y.Fukunishi: "“Theoretical Study on the Dissociative Chemisorptionof Hydrogen Molecule on a ZnO Surface"," Intern.J.Quantum Chem.

    • Related Report
      1991 Annual Research Report
  • [Publications] H.Nakatsuji and H.Nakai: "“Dipped Adcluster Model Stuby for the Endーon Chemisorption of O_2 on an Ag Surface"" Can.J.Chem.

    • Related Report
      1991 Annual Research Report
  • [Publications] H.Nakatsuji: "“Exponentially Generated Configuration Interaction Theory.Descriptions of Excited,Ionized,and Electron Attached States"" J.Chem.Phys.94(10). 6716-6727 (1991)

    • Related Report
      1991 Annual Research Report
  • [Publications] H.Nakatsuji: "“MixedーExponentially Generated Wave Function Method for Ground,Excited,lonized,lonized,and Electron Attached States of a Molecule"" J.Chem.Phys.95(6). 4296-4305 (1991)

    • Related Report
      1991 Annual Research Report
  • [Publications] H.Nakatsuji,H.Nakai,and M.Hada: "MetalーLigand lnteractions:From Atoms,to Clusters,to Surfaces" D.R.Salahub, (1992)

    • Related Report
      1991 Annual Research Report

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Published: 1991-04-01   Modified: 2016-04-21  

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