Design of new catalysts for ecological high-quality transportation fuels by combinatorial computational chemistry and tight-binding quantum chemical molecular dynamics approaches

Momoji Kubo, Tsuguo Kubota, Changho Jung, Minako Ando, Satoshi Sakahara, Kenji Yajima, Kotaro Seki, Rodion Belosludov, Akira Endou, Seiichi Takami, Akira Miyamoto

Research output: Contribution to journalArticle

9 Citations (Scopus)

Abstract

Recently, we introduced a concept of combinatorial chemistry to computational chemistry and proposed a new method called "combinatorial computational chemistry", which enables us to perform a theoretical high-throughput screening of catalysts. In the present paper, we reviewed our recent application of our combinatorial computational chemistry approach to the design of new catalysts for high-quality transportation fuels. By using our combinatorial computational chemistry techniques, we succeeded to predict new catalysts for methanol synthesis and Fischer-Tropsch synthesis. Moreover, we have succeeded in the development of chemical reaction dynamics simulator based on our original tight-binding quantum chemical molecular dynamics method. This program realizes more than 5000 times acceleration compared to the regular first-principles molecular dynamics method. Electronic- and atomic-level information on the catalytic reaction dynamics at reaction temperatures significantly contributes the catalyst design and development. Hence, we also summarized our recent applications of the above quantum chemical molecular dynamics method to the clarification of the methanol synthesis dynamics in this review.

Original languageEnglish
Pages (from-to)479-493
Number of pages15
JournalCatalysis Today
Volume89
Issue number4
DOIs
Publication statusPublished - 2004 Jun 1

Keywords

  • Combinatorial computational chemistry
  • Ecological high-quality transportation fuels
  • High-throughput screening
  • Tight-binding quantum chemical molecular dynamics

ASJC Scopus subject areas

  • Catalysis
  • Chemistry(all)

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