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2001 Fiscal Year Final Research Report Summary

Structure-Activity Relationship on Metal Oxide Catalysts by Means of Computational Chemistry

Research Project

Project/Area Number 12450326
Research Category

Grant-in-Aid for Scientific Research (B)

Allocation TypeSingle-year Grants
Section一般
Research Field 触媒・化学プロセス
Research InstitutionNagoya University

Principal Investigator

HATTORI Tadashi  Nagoya University, Graduate School of Engineering, Professor, 工学研究科, 教授 (50023172)

Co-Investigator(Kenkyū-buntansha) YOSHIDA Hisao  Nagoya University, Graduate School of Engineering, Associate Professor, 工学研究科, 助手 (80273267)
SATSUMA Atsushi  Nagoya University, Graduate School of Engineering, Associate Professor, 工学研究科, 助教授 (00215758)
Project Period (FY) 2000 – 2001
KeywordsComputational Chemistry / Neural Network / Catalysis / Metal Oxide / Structure-Activity / SCR of NO / Combustion / Reaction Mechanism
Research Abstract

The aim of this study is to establish a method for catalyst design by means of computational chemistry based on the experimental results. Structure-Activity relationship on solid metal oxide catalysts was focused, and the following subjects were examined to elucidate relationships between catalyst structure and catalysis in molecular level : , (1) Sampling of Structure-Activity relationship from experimental results, (2) Establishment of a concept for the database of catalysis, (3) Design of a concept for catalyst design by means of computational chemistry and experimental chemistry. Some of general roles below were clarified in catalytic reactions listed on the basis of in-situ characterization for reaction mechanism, characterization of local structure of active component in solids, design of preparation method of fine structure, and elucidation of effect of diffusion in micropore of zeolites. Finally, a possibility of development of computational system for design of novel catalysts was indicated.
1. Effect of support materials on hydrocarbon combustion over precious metal catalysts
2. Reaction mechanism of selective catalytic reduction of NO over metal oxide catalysts
3. Effect of diffusion in zeolite micropore on selective catalytic reduction of NO
4. Controlling factor for nitrous oxide decomposition over metal oxide catalysts
5. Organic netrwork between experimental results and computational chemistry

  • Research Products

    (14 results)

All Other

All Publications (14 results)

  • [Publications] T.Hattori, 他5名: "Kinetic study of support effect in the propane combustion over platinum catalyst"Catal. Lett.. 72. 157-160 (2001)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] T.Hattori, 他6名: "Quantification of Aluminium Coordinations in Alumina and Silica-alumina by Al K-edge XANES"Phys. Chem. Chem. Phys.. 3. 1925-1929 (2001)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] T.Hattori, 他6名: "Silver-alumina catalysts for selective reduction of NO by higher hydrocarbons : structure of active sites and reaction mechanism"Appl. Catal. B. 30. 151-162 (2001)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] A.Satsuma, 他3名: "Effect of Oxygen in Decomposition of Nitrous Oxide over Various Metal Oxide Catalysts"Energy Conversions and Management. 42. 1997-2003 (2001)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] T.Hattori, 他3名: "Effect of Pore-diffusion on Catalytic Reduction of NO over Co-and Cu-mordenties"J. Chem. Eng. Jpn.. 34. 102-106 (2001)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] A.Satsuma, 他4名: "Effects of Methane and Oxygen in Decomposition of Nitrous Oxide over Metal Oxide Catalysts"Catal. Today. 63. 347-353 (2000)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] A.Shichi, A.Satsuma, T.Hattori: "Influence of geometry-limited diffusion on the selective catalytic reduction of NO by hydrocarbons over Cu-exchanged zeolite"Appl. Catal. B. 30. 25-33 (2001)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] Y. Yazawa, N. Kagi, S. Komai, A. Satsuma, Y.Murakami, T. Hattori, Kinetic: "study of support effect in the propane combustion, over platinum catalyst"Catal. Lett. 72. 157-160 (2001)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] Y. Kato, K. Shimizu, N. Matsushita, T. Yoshida,H. Yoshida, A. Satsuma and T. Hattori/: "Quantification of Aluminium Coordinations in Alumina and Silica-alumina by Al K-edge XANES"Phys. Chem. Chem. Phys. 3. 1925-1929 (2001)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] K. Shimizu, J. Shibata, H. Yoshida, A. Satsuma, T. Hattori: "Silver-alumina catalysts for selective reduction of NO by, higher hydrocarbons : structure of active sites and reaction mechanism"Appl. Catal. B. 30. 151-162 (2001)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] A. Satsuma, H. Maeshima, K. Watanabe, T.Hattori: "Effect of Oxygen in Decomposition of Nitrous Oxide over Various Metal Oxide Catalysts"Energy Conversions and Management. 42. 1997-2003 (2001)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] A. Shichi, A. Satsuma, S. Komai, T. Hattori: "Effect of Pore-diffusion on Catalytic Reduction of NO over Co- and Cu-mordenites"J. Chem. Eng. Jpn. 34. 102-106 (2001)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] A. Satsuma, H. Maeshima, K. Watanabe, and T.Hattori: "tiffects of Methane and Oxygen in Decomposition of Nitrous Oxide over Metal Oxide Catalysts"Catal. Today. 60. 347-353 (2000)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] A. Shichi, A. Satsuma, T. Hattori: "Influence of geometry-limited diffusion on the selective catalytic reduction of NO by hydrocarbons over Cu-exchanged zeolite"Appl. Catal. B. 30. 25-33 (2001)

    • Description
      「研究成果報告書概要(欧文)」より

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Published: 2003-09-17  

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