Combinatorial computational chemistry approach to the design of metal sulfide catalysts for CO hydrogenation process

Momoji Kubo, Changho Jung, Tsuguo Kubota, Kotaro Seki, Seiichi Takami, Naoto Koizumi, Kohji Omata, Muneyoshi Yamada, Akira Miyamoto

Research output: Contribution to journalConference articlepeer-review

1 Citation (Scopus)

Abstract

Combinatorial computational chemistry based on the first-principles approach was applied to the metal sulfide catalysts and studied the dependency of the metal species in the metal sulfide catalysts to the CO hydrogenation process and its products on the electronic level. The dependence of the metal species in the metal sulfide catalysts to the products of the CO hydrogenation process was clarified. This result agreed well with the experimental findings of Koizumi et al. The Pd sulfide catalyst had the highest selectivity of the methanol from the CO hydrogenation process and the catalysts that realized the bride-site adsorption of the CO molecule had the high selectivity of the methanol. The combinatorial computational chemistry approach was effective and useful in designing new catalysts with high activity and selectivity.

Original languageEnglish
Pages (from-to)510-511
Number of pages2
JournalACS Division of Fuel Chemistry, Preprints
Volume47
Issue number2
Publication statusPublished - 2002 Aug 1
Event224th ACS National Meeting - Boston, MA, United States
Duration: 2002 Aug 182002 Aug 22

ASJC Scopus subject areas

  • Energy(all)

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