Combinatorial computational chemistry approach to the design of metal catalysts for deNO x

Akira Endou, Changho Jung, Tomonori Kusagaya, Momoji Kubo, Parasuraman Selvam, Akira Miyamoto

Research output: Contribution to journalArticlepeer-review

12 Citations (Scopus)


Combinatorial chemistry is an efficient technique for the synthesis and screening of a large number of compounds. Recently, we introduced the combinatorial approach to computational chemistry for catalyst design and proposed a new method called "combinatorial computational chemistry". In the present study, we have applied this combinatorial computational chemistry approach to the design of precious metal catalysts for deNO x . As the first step of the screening of the metal catalysts, we studied Rh, Pd, Ag, Ir, Pt, and Au clusters regarding the adsorption properties towards NO molecule. It was demonstrated that the energetically most stable adsorption state of NO on Ir model cluster, which was irrespective of both the shape and number of atoms including the model clusters.

Original languageEnglish
Pages (from-to)159-167
Number of pages9
JournalApplied Surface Science
Issue number1-3
Publication statusPublished - 2004 Feb 15


  • Adsorption
  • Combinatorial computational chemistry
  • Density functional calculation
  • Precious metal particles

ASJC Scopus subject areas

  • Chemistry(all)
  • Condensed Matter Physics
  • Physics and Astronomy(all)
  • Surfaces and Interfaces
  • Surfaces, Coatings and Films


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