Interactions of water and methanol with a mixture of copper and zinc metals: A theoretical ab initio study

N. U. Zhanpeisov, A. Miyamoto

Research output: Contribution to journalArticle

1 Citation (Scopus)

Abstract

Ab initio cluster quantum chemical calculations at the Hartree-Fock and second-order Møller-Plesset perturbation theory levels were carried out to mimic the interactions of water and methanol with a mixture of Cu and Zn metals. It was shown that both molecular and dissociative adsorption of methanol on a mixture of Cu and Zn metal catalyst are preferred over the corresponding adsorptions of water. Estimated transition-state structures for dissociation of methanol into CH3. and OH. lie about 9.0 and 22.0 kcal/mol higher compared to the dissociated (forward reaction) and molecular adsorption (reverse reaction) complexes, respectively. Based on distinct radicals' bond energies with the active sites of the catalyst considered, it is suggested that hydrogen molecules could be formed through a chain of homogeneous reactions of methyl radicals released into the gas phase with the water and/or methanol molecules.

Original languageEnglish
Pages (from-to)417-428
Number of pages12
JournalResearch on Chemical Intermediates
Volume29
Issue number4
DOIs
Publication statusPublished - 2003 Jul 21

Keywords

  • Ab initio
  • Cu and Zn metal alloys
  • DFT
  • Hydrogen production
  • Methanol
  • Water

ASJC Scopus subject areas

  • Chemistry(all)

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