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

研究成果: Article査読

56 被引用数 (Scopus)

抄録

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.

本文言語English
ページ(範囲)2102-2108
ページ数7
ジャーナルThe Journal of chemical physics
103
6
DOI
出版ステータスPublished - 1995 1 1

ASJC Scopus subject areas

  • 物理学および天文学(全般)
  • 物理化学および理論化学

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