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Molecular Dynamics and Reaction Engineering for Unique and Extreme Reaction Fields.

Research Project

Project/Area Number 07242105
Research Category

Grant-in-Aid for Scientific Research on Priority Areas

Allocation TypeSingle-year Grants
Research InstitutionNAGOYA UNIVERSITY

Principal Investigator

HATTORI Tadashi  NAGOYA UNIVERSITY, RESEARCH CENTER FOR ADVANCED WASTE AND EMISSION MANAGEMENT, PROFESSOR, 難処理人工物研究センター, 教授 (50023172)

Co-Investigator(Kenkyū-buntansha) MIYAMOTO Akira  TOHOKU UNIVERSITY, GRADUATE SCHOOL OF ENGINEERING, PROFESSOR, 大学院・工学研究科, 教授 (50093076)
HASHIMOTO Kenji  KYOTO UNIVERSITY, GRADUATE SCHOOL OF ENGINEERING, PROFESSOR, 大学院・工学研究科, 教授 (20025919)
TAKEZAWA Nobutsune  HOKKAIDO UNIVERSITY, GRADUATE SCHOOL OF ENGINEERING, PROFESSOR, 大学院・工学研究科, 教授 (60001715)
Project Period (FY) 1995 – 1997
Project Status Completed (Fiscal Year 1997)
Budget Amount *help
¥60,000,000 (Direct Cost: ¥60,000,000)
Fiscal Year 1997: ¥12,300,000 (Direct Cost: ¥12,300,000)
Fiscal Year 1996: ¥17,100,000 (Direct Cost: ¥17,100,000)
Fiscal Year 1995: ¥30,600,000 (Direct Cost: ¥30,600,000)
Keywordssolid catalyst / material catalyst / catalyst design / solid state reaction field / environmental catalyst / unique reaction field / design of active site / molecular dynamics / NO_2還元 / NO分解 / ゼオライト / 拡散 / 二成分系拡散 / 共存水蒸気 / 分子動力学計算 / 量子化学計算 / 細孔内拡散 / NO_3吸着種 / 二成分拡散 / 分子動力学 / NO還元 / 脱アルミニウム / 活性劣化
Research Abstract

The project of A04 group aims at examining dynamics of molecules in the unique and extreme reaction fields in collaboration with about 20 researchers in catalytic chemistry, chemical reaction engineering, computer chemistry and so on. Some important results were obtained to construct new concepts for the design of next-generation catalysts and to establish a new field of "molecular reaction engineering".

Report

(4 results)
  • 1997 Annual Research Report   Final Research Report Summary
  • 1996 Annual Research Report
  • 1995 Annual Research Report
  • Research Products

    (22 results)

All Other

All Publications (22 results)

  • [Publications] H.Yoshida et.al.: "Fine Structure in Phophorescence Spectra of Silica-alumina"J.Chem.Soc.Chem.Commun.. 1153-1154 (1996)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1997 Final Research Report Summary
  • [Publications] A.Shichi et.al.: "Catalysr Effectiveness Factor of Cobalt-Exchanged Mordenites for the Selective Catalytic Reduction of NO with Hydrocarbon"Appl.Catal.B. 17. 107-113 (1998)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1997 Final Research Report Summary
  • [Publications] H. Yoehida, et al.: "Fine Structure in Phosphorescence Spectra of Silica-alumina"J. Chem. Soc. Chem. Commun.. 1153-1154 (1996)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1997 Final Research Report Summary
  • [Publications] A Shichi et al.: "Catalyst Effectiveness Factor of Cobalt-Exchanged Mordenites for the Selective Catalytic Reduction of NO with Hydrocarbons"Appl. Catal. B. 17. 107-113 (1998)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1997 Final Research Report Summary
  • [Publications] A.Shichi et al: "Gatalyst Effectiveness Factor of Co-exchanged Mordentes for Selective Reduction of NO with Hydrocarbons" Appl.Catal.B:Environmental. (印刷中).

    • Related Report
      1997 Annual Research Report
  • [Publications] K.Shimizu et al: "Selective Catalytic Reduction of NO bu Hydrocarbons on Ga203/A1203 Catalysts" Appl.Catal.B:Environmental. (印刷中).

    • Related Report
      1997 Annual Research Report
  • [Publications] Y.Fujikata et al: "Measurement of Diffusivities within MFI-and Y-type Zeolites Catalysts in Adsorption and Desorption Processes" Microporous and Mesoporous Materials. (印刷中).

    • Related Report
      1997 Annual Research Report
  • [Publications] M.Shimokawabe et al: "Inhibition Effect of H20 on Decomposition of Nitrogen Monoxide over Ion-exchanged Copper Zeolites" Appl.Surf.Sci.121/122. 400-403 (1997)

    • Related Report
      1997 Annual Research Report
  • [Publications] M.Yamadaya et al: "Quantum Chemical Investigation of Reactants in Selective Reduction of NOx on Ion Exchanged ZSM-5" Stud.Surf.Sci.Catal.105. 1485-1492 (1997)

    • Related Report
      1997 Annual Research Report
  • [Publications] T.Kanougi et al: "NO2 Adsorption on Ion Exchanged ZSM-5:A Density Functional Study" Appl.Surf.Sci.119. 103-106 (1997)

    • Related Report
      1997 Annual Research Report
  • [Publications] K.Shimizu et al: "Influence of local structure on the catalytic activity of Gallium oxide for the NO selective reduction by CH4" J.Chem.Soc.,Commun.1827-1828 (1996)

    • Related Report
      1996 Annual Research Report
  • [Publications] A.Satsuma et al: "Factors controlling catalytic activity of H-form Zeolites for the selective reduction of NO with CH4" Stud.Surf.Sci.Catal.105. 1533-1540 (1997)

    • Related Report
      1996 Annual Research Report
  • [Publications] T.Masuda et al: "Measurement and prediction of the diffusivity of Y-type zeolite" Chem.Eng.Sci.50. 1879-1888 (1996)

    • Related Report
      1996 Annual Research Report
  • [Publications] M.Shimokawabe et al: "Comparative studies of TPD and TPR of the adsorbed NO3 species formed on copper oxide and ion-exchanned mordenite from NO2" Catal.Today. (印刷中).

    • Related Report
      1996 Annual Research Report
  • [Publications] M.Yamadaya et al: "Quantum chemical investigation of reactants in selective reduction of NOx on ion exchanned ZSM-5" Stud.Surf.Sci.Catal.105. 1485-1492 (1997)

    • Related Report
      1996 Annual Research Report
  • [Publications] M.Yamadaya et al: "The role of the multi-body interaction in the de-NOx process on solid catalysts investigated by density functional method" Catal.Today. (印刷中).

    • Related Report
      1996 Annual Research Report
  • [Publications] A.Satsuma: "Dependence of selective reduction of NO with C3H6 on acid properties of ion-exchanged zeolites" Catal.Lett.31. 367-375 (1995)

    • Related Report
      1995 Annual Research Report
  • [Publications] T.Hattori: "Neural network as a tool for catalyst development" Catal.Today. 23. 347-356 (1995)

    • Related Report
      1995 Annual Research Report
  • [Publications] 増田隆夫: "REYゼオライト触媒による廃プラスチック熱分解油の接触分解反応の活性劣化" 化学工学論文集. 21. 1133-1139 (1995)

    • Related Report
      1995 Annual Research Report
  • [Publications] S.Fujita: "Mechanism of methanol synthesis from carbon dioxide and from carbon monoxide at atmospheric pressure over Cu/ZnO" J.Catal.157. 403-413 (1995)

    • Related Report
      1995 Annual Research Report
  • [Publications] H.Himei: "Study of activity GaZSM-5 in the de-NOx process by a combination of quantum chemistry,molecular dynamics,and computer graphic methods" J.Phys.Chem.99. 12461-12465 (1995)

    • Related Report
      1995 Annual Research Report
  • [Publications] E.Broclawik: "Density functional theory calculations of the reaction pathway for methane activation on a gallium site in metal exchanged ZSM-5" J.Chem.Phys.103. 2102-2108 (1995)

    • Related Report
      1995 Annual Research Report

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Published: 1995-04-01   Modified: 2016-04-21  

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