Combinatorial computational chemistry approach to the design of methanol synthesis catalyst

Satoshi Sakahara, Kenji Yajima, Rodion Belosludov, Seiichi Takami, Momoji Kubo, Akira Miyamoto

Research output: Contribution to journalArticlepeer-review

20 Citations (Scopus)

Abstract

Combinatorial chemistry is an efficient technique for the synthesis and screening of a large number of compounds. Recently, we introduced a concept of combinatorial chemistry to computational chemistry for catalyst design and proposed a new method called "combinatorial computational chemistry". In the present study, we have applied our combinatorial computational chemistry approach to the design of methanol synthesis catalysts. Here, we investigated the formation energies of the intermediates during the methanol synthesis process on many metal catalysts, such as Cu, Ru, Rh, Pd, Ag, Re, Os, Pt, and Au, by using density functional calculations. We have also investigated the activity of the cationic species, such as Cu + , Ru + , Rh + , Pd + , Ag + , Re + , Os + , Pt + , and Au + , since it has been experimentally pointed out that the Cu + cation is an active center for the industrial Cu/ZnO/Al 2 O 3 catalysts. Our calculation results confirm that the Cu + cation is an active catalyst for the methanol synthesis, which is in good agreement with the previous experimental results. Moreover, Ag + and Au + are suggested to be effective candidates of highly active catalysts for the methanol synthesis.

Original languageEnglish
Pages (from-to)253-259
Number of pages7
JournalApplied Surface Science
Volume189
Issue number3-4
DOIs
Publication statusPublished - 2002 Apr 28

Keywords

  • Catalyst design
  • Combinatorial computational chemistry
  • Density functional theory calculation
  • Formation energy of intermediates
  • Methanol synthesis catalyst

ASJC Scopus subject areas

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

Fingerprint Dive into the research topics of 'Combinatorial computational chemistry approach to the design of methanol synthesis catalyst'. Together they form a unique fingerprint.

Cite this