Integrated computational chemistry study for zeolite microporous materials

Integrated computational chemistry study for zeolite microporous materials Res. Chem. lntermed., Vol. 24, No. 2, pp. 169-181 (1998) 9 VSP 1998 INTEGRATED COMPUTATIONAL CHEMISTRY STUDY FOR ZEOLITE MICROPOROUS MATERIALS A. MIYAMOTO*, A. CHATTERJEE, M. KUBO, H. TAKABA and Y. OUMI Department of Materials Chemistry, Graduate School of Engineering, Tohoku University, Aoba-ku, Aramaki, Sendal 980-77, Japan Received 16 September 1997; accepted 4 November 1997 INTRODUCTION The knowledge of the structure, dynamics and energies of solid porous catalysts under the reaction conditions are fundamentally important information to develop efficient catalysts. Computational chemistry studies can contribute significantly in achieving an understanding of structure - property relationships by the synthesis of current understanding and data, and by their perspicacity in revealing critical conceptual issues whose resolution demands additional experimentation. In relevance with the importance of the zeolite catalysts in various petroleum, petrochemical and related processes [1 ], as well as due to its growing importance as environmental catalysts [2], as catalysts for the synthesis of fine chemicals [3], as advanced materials in separation technology [4] and as electronic device materials [5], the number of reports of computational studies of zeolites are in proportion. From our earlier experience of applying the molecular dynamics (MD) and computer graphics (CG) techniques to derive valuable Research on Chemical Intermediates Springer Journals

Integrated computational chemistry study for zeolite microporous materials

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Springer Netherlands
Copyright © 1998 by Springer
Chemistry; Catalysis; Physical Chemistry; Inorganic Chemistry
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