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      https://www.ias.ac.in/article/fulltext/boms/022/05/0851-0861

    • Keywords

       

      Integrated computational chemistry; density functional theory; molecular dynamics; catalyst design

    • Abstract

       

      The understanding of valuable catalytic and adsorptive properties of heterogeneous catalysts at atomic and electronic levels is essential for the design of novel catalysts. Computer simulation studies can significantly contribute to provide a rational interpretation of the observed experimental results and suggest modification of new catalysts. Our recent work on the application of integrated computer simulation methods to investigate the structure and catalytic properties of solid surfaces including zeolites, transition metals and their oxides have been reviewed in this paper. We have emphasized the effectivity and applicability of integrated computer simulation system to solve the problems in a variety of targets of industrial and academic importance.

    • Author Affiliations

       

      S Salai Cheettu Ammal1 Seiichi Takami1 Momoji Kubo1 Akira Miyamoto1

      1. Department of Materials Chemistry, Graduate School of Engineering, Tohoku University, Aoba-yama 07, Sendai - 980-8579, Japan
    • Dates

       
  • Bulletin of Materials Science | News

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