Density functional theory calculations of the reaction pathway for methane activation on a gallium site in metal exchanged ZSM-5

Ewa Broclawik, Hiroaki Himei, Michiyuki Yamadaya, Momoji Kubo, Akira Miyamoto, Rajappan Vetrivel

Research output: Contribution to journalArticlepeer-review

55 Citations (Scopus)

Abstract

Density functional theory is used to describe the reaction profile for methane dissociation on Ga-exchanged ZSM-5. Stable structures on the reaction pathway are characterized as weakly adsorbed methane molecule and the C-H dissociation product. The transition state is also explicitly defined and optimized. The nonlocal density functional approximation is invoked to calculate the energy parameters of the reaction. The activation barrier is estimated at about 120 kJ/mol, in excellent agreement with other similar reactions. From vibrational analysis the reaction coordinate is deduced and transformation of a methane molecule on adsorption is discussed.

Original languageEnglish
Pages (from-to)2102-2108
Number of pages7
JournalThe Journal of chemical physics
Volume103
Issue number6
DOIs
Publication statusPublished - 1995 Jan 1

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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