Computer-aided design of novel heterogeneous catalysts - A combinatorial computational chemistry approach

Kenji Yajima, Yusuke Ueda, Hirotaka Tsuruya, Tomonori Kanougi, Yasunori Oumi, S. Salai Cheettu Ammal, Seiichi Takami, Momoji Kubo, Akira Miyamoto

Research output: Contribution to journalArticlepeer-review

8 Citations (Scopus)

Abstract

Combinatorial chemistry is an efficient technique for the synthesis and screening of large number of compounds. Recently, we have proposed a combinatorial computational chemistry approach and have applied it to design of deNOx catalysts. Various ion-exchanged ZSM-5 are good candidates for the removal of nitrogen oxides (NOx) from exhaust gases in the presence of excess oxygen. In the present study we investigated the adsorption energies of the NO and SOx on various ion-exchanged ZSM-5 by using a combinatorial computational chemistry. It was found that the Cu+, Fe2+, Co2+, Ir3+ and TI3+ ion-exchanged ZSM-5 catalysts have a high resistance to SOx poisoning during the deNOx reaction.

Original languageEnglish
Pages (from-to)401-406
Number of pages6
JournalStudies in Surface Science and Catalysis
Volume130 A
Publication statusPublished - 2000 Jan 1

ASJC Scopus subject areas

  • Catalysis
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Materials Chemistry

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