Density functional study on the transition state of methane activation over ion-exchanged ZSM-5

Yusuke Ueda, Hirotaka Tsuruya, Tomonori Kanougi, Yasunori Oumi, Momoji Kubo, Abhijit Chatterjee, Kazuo Teraishi, Ewa Broclawik, Akira Miyamoto

Research output: Contribution to journalArticlepeer-review

2 Citations (Scopus)

Abstract

In order to investigate the methane dissociation over Ga-ZSM-5. the transition state of the reaction pathway was determined by density functional calculations (DFT). We revealed that the activation energy is 25.8 kcal/mol and that the chemisorption state in which CH3 is attached to the Ga3+ ion and H forms a hydroxyl group with the extraframework oxygen is the main product. We also investigated the influence of the cluster size on the transition state of methane dissociation. It was shown that [Al(OH)4]- can express the trend and is adequate for use to model the zeolytic structure. The transition states of the methane dissociation reaction over Al-ZSM-5 and In-ZSM-5 were also investigated.

Original languageEnglish
Pages (from-to)321-332
Number of pages12
JournalACS Symposium Series
Volume721
Publication statusPublished - 1999 Dec 1

ASJC Scopus subject areas

  • Chemistry(all)
  • Chemical Engineering(all)

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