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Development of Neural Network System for Prediction of Catalytic Performance

Research Project

Project/Area Number 06555242
Research Category

Grant-in-Aid for Scientific Research (B)

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

Principal Investigator

HATTORI Tadashi  Nagoya University, Deparment of Applied Chemistry, Professor, 工学部, 教授 (50023172)

Co-Investigator(Kenkyū-buntansha) YOSHIDA Hisao  Nagoya University, Department of Applied Chemistry, Research Associate, 工学部, 助手 (80273267)
SATSUMA Atsushi  Nagoya University, Department of Applied Chemistry, Associate Professor, 工学部, 講師 (00215758)
KITO Shigeharu  Aichi Institute of Technology, Department of Industrial Engineering, Professor, 工学部, 教授 (20023343)
Project Period (FY) 1994 – 1996
Project Status Completed (Fiscal Year 1996)
Budget Amount *help
¥4,000,000 (Direct Cost: ¥4,000,000)
Fiscal Year 1996: ¥400,000 (Direct Cost: ¥400,000)
Fiscal Year 1995: ¥1,300,000 (Direct Cost: ¥1,300,000)
Fiscal Year 1994: ¥2,300,000 (Direct Cost: ¥2,300,000)
KeywordsNeural Network / Prediction / Catalytic Activity / Selectivity / Catalyst Design / Computer / Reduction of NO. / Zeolite / ニューラルネットワーク / ゼオライト / アルカン設計 / 窒素酸化物 / 還元 / コンピュータ / 触媒 / 性能予測 / 選択的還元
Research Abstract

The present research aims at examining the possibility of neural network system to predict optimum catalyst extracting knowledge required for catalyst design from various experimental results, and the following resuts were obtained.
(1) Prediction of Catalytic Performance by Neural Network
Neural network was applied for the prediction of catalytic activity and selectivity by taking as an example the oxidative dehydrogenation of ethylbenzene on 19 promoted tin oxide catalysts. The predicted activity and selectivities of five products were in good agreement with those measured experimentally within reasonable experimental error.
The possibility of extrapolative prediction was examined by taking as an example the oxidation of alkanes on a series of lanthanide oxides, in which catalytic performance is known to be a function of fourth ionization potential of lanthanide ions. In butane oxidation, where a monotonous correlation had been empirically established between the catalytic activity and … More the fourth ionization potential, the neural network well predicted the activities in both ends of the correlation as well as those in between. The neural network predicted, in methane oxidation, even volcano type changes of the activity and the selectivities of C_2 hydrocarbons, CO and CO_2. These results indicate that the neural network can be applied to both of the interpolative prediction for optimization of catalysts and the extrapolative prediction, at least for improvement of catalysts.
(2) Estimation of Factors Controlling Catalytic Performance by Neural Network
In the prediction of catalytic activities of lanthanide oxides in butane oxidation, it was found that the fourth ionization potential is a key controlling factor, because the prediction accuracy was high only when input data include ionization potential. These results suggest that a leave-one-out test of input data would be effective for the selection of controlling factors : The importance of each input data could be estimated by leaving one of the input data out of the training set.
On the basis of these results, some remarks were given on the estimation of the key factor controlling catalytic performance by neural network and on the catalyst development by using neural network.
(3) Catalytic Experiments in Selective Reduction of Nitrogen Oxide
As an example of novel catalytic reaction, the reduction of nitrogen oxide with propylene and methane was conducted by using ion-exchanged zeolite catalysts and oxide catalysts, and the preliminary test was conducted to apply the neural network system for the catalyst design of reduction of nitrogen oxide. Less

Report

(4 results)
  • 1996 Annual Research Report   Final Research Report Summary
  • 1995 Annual Research Report
  • 1994 Annual Research Report
  • Research Products

    (25 results)

All Other

All Publications (25 results)

  • [Publications] T. Hattori, S. Kito, H. Niwa, Yenni Westi, A. Satsuma, Y. Murakami: "Acid strength of Binary Mixed Oxides-Estimation by Neural Network and Experimental Verification" Stud. Surf. Sci. Catal.,. 90. 229-232 (1994)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1996 Final Research Report Summary
  • [Publications] S. Kito, T. Hattori, Y. Murakami: "Estimation of Catalytic Performance by Neural Network-Prodcut Distribution in Oxidative Dehydrogenation of Ethylbenzene" Appl. Catal.114. L173-178 (1994)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1996 Final Research Report Summary
  • [Publications] T. Hattori, S. Kito: "Application of Neural Network for the Estimation of Catalytic Performance" Stud. Surf. Sci. Catal.92. 287-292 (1995)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1996 Final Research Report Summary
  • [Publications] T. Hattori, S. Kito: "Neural Network as a Tool for Catalyst Development" Catal. Today. 23. 347-355 (1995)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1996 Final Research Report Summary
  • [Publications] A. Satsuma, K. Yamada, T. Mori, M. Niwa, T. Hattori, Y. Murakami: "Dependence of Selective Reduction of NO with C3H6 on Acid Properties of Ion-Exchanged Zeolites" Catal. Lett.31. 367-375 (1995)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1996 Final Research Report Summary
  • [Publications] A. Satsuma, M. Iwase, A. Shichi, T. Hattori, Y. Murakami: "Factors Controlling Catalytic Activity of H-form Zeolites for the Selective Reduction of NO with CH4 of Propane" Stud. Surf. Sci. catal.105. 1533-1540 (1997)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1996 Final Research Report Summary
  • [Publications] T. Hattori, S. Kito: "Neural Networks in Catalyst Design : An Art Turning into Science" Proc. 15th World Petrol. Conf., Beijing, 1977. (in press).

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1996 Final Research Report Summary
  • [Publications] K. Shimizu, M. Takamatsu, K. Nishi, H. Yoshida, A. Satsuma, T. Hattori: "Influence of Local Structure on the Catalytic Activity of Gallium Oxide for the NO Selective Reduction by CH4" J. Chem. Soc., Chem. Commun.(in press).

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1996 Final Research Report Summary
  • [Publications] T.Hattori, S.Kito, H.Niwa, Yenni Westi, A.Satsuma, Y.Murakami: "Acid Strength of Binary Mixed Oxides-Estimation by Neural Network and Experimental Verification" Stud.Surf.Sci.Catal.90. 229-232 (1994)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1996 Final Research Report Summary
  • [Publications] S.Kito, T.Hattori, Y.Murakami: "Estimation of Catalytic Performance by Neural Network-Product Distribution in Oxidative Dehydrogenation of Ethylbenzene" Appl.Catal.114. L173-178 (1994)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1996 Final Research Report Summary
  • [Publications] T.Hattori, S.Kito: "Application of Neural Network for the Estimation of Catalytic Performance" Stud.Surf.Sci.Catal.92. 287-292 (1995)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1996 Final Research Report Summary
  • [Publications] T.Hattori, S.Kito: "Neural Network as a Tool for Catalyst Development" Catal.Today. 23. 347-355 (1995)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1996 Final Research Report Summary
  • [Publications] A.Satsuma, K.Yamada, T.Mori, M.Niwa, T.Hattori, Y.Murakami: "Dependence of Selective Reduction of NO with C3H6 on Acid Properties of Ion-Exchanged Zeolites" Catal.Lett.31. 367-375 (1995)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1996 Final Research Report Summary
  • [Publications] A.Satsuma, M.Iwase, A.Shichi, T.Hattori, Y.Murakami: "Factors Controlling Catalytic Activity of H-form Zeolites for the Selective Reduction of NO with CH4 of Propane" Stud.Surf.Sci.Catal.105. 1533-1540 (1997)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1996 Final Research Report Summary
  • [Publications] T.Hattori, S.Kito: "Neural Networks in Catalyst Design : An Art Turning into Science" Proc.15th World Petrol.Conf.Beijing. (in press).

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1996 Final Research Report Summary
  • [Publications] K.Shimizu, M.Takamatsu, K.Nishi, H.Yoshida, A.Satsuma, T.Hattori: "Influence of Local Structure on the Catalytic Activity of Gallium Oxide for the NO Selective Reduction by CH4" J.Chem.Soc., Chem.Commun.(in press).

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1996 Final Research Report Summary
  • [Publications] 服部,鬼頭: "Neural Networks in Catalyst Design : An Art Turning into Science," Proc.15th World Petrol.Conf.,Beijing,1997.(印刷中).

    • Related Report
      1996 Annual Research Report
  • [Publications] 薩摩,服部ら: "Factors Contralling 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] S.Kito,et al: "Application of neural network for the estimation of catalytic performance" Stud.Surf.Sci.Catal.92. 287-292 (1995)

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

    • Related Report
      1995 Annual Research Report
  • [Publications] A.Satsuma,et al: "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] A.Satsuma,et al: "Factors controlling catalytic activity of H-form zeolites for the selective reduction of NO with CH4." Stud.Surf.Sci.Catal.(印刷中).

    • Related Report
      1995 Annual Research Report
  • [Publications] S.Kito: "Estimation of Catalytic Performance by Neural Network-Product Distribution in Oxidative Dehydrogenation of Ethylbenzene" Appl.Catal.,A. 114. L173-L1787 (1994)

    • Related Report
      1994 Annual Research Report
  • [Publications] T.Hattori: "Acid Strength of Binary Mixed Oxide-Estimation by Neural Network and Experimental Verification" Stud.Surface Sci.Catal.90. 229-232 (1994)

    • Related Report
      1994 Annual Research Report
  • [Publications] A.Satsuma: "Dependence of Selective Reduction of NO with C_3H_6 on Acid Properties of Ion-Exchanged Zeolites" Catal.Lett.(in press).

    • Related Report
      1994 Annual Research Report

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Published: 1994-04-01   Modified: 2016-04-21  

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