Density functional theory investigation of acetylene dehydrogenation on metal exchanged ZSM-5 clusters for initial step of carbon nanotube production

Ilker Tezsevin, Mehmet Ferdi Fellah, Isik Onal

Research output: Contribution to journalArticleAcademicpeer-review

4 Citations (Scopus)

Abstract

Adsorption and dehydrogenation of acetylene have been theoretically studied on [M(SiH3)4AlO4] and [(M-(μ-O)-M)Si 6Al2O9H14] (where M = Co, Fe, Ni, and V) clusters representing ZSM-5 zeolite. Adsorption and dehydrogenation of acetylene were performed as an initial step of carbon nanotube synthesis by using Density Functional Theory calculations with utilization of B3LYP formalism. If activities of different clusters are compared, M-(μ-O)-M-ZSM5 clusters show better performance than the M-ZSM5 clusters for acetylene activation. Activation barriers of Ni-(μ-O)-Ni-ZSM5 and Co-(μ-O)-Co-ZSM5 clusters are lower than those of other ZSM-5 clusters. It can be therefore concluded that Ni-(μ-O)-Ni-ZSM5 and Co-(μ-O)-Co-ZSM5 catalysts can be used for H removal from acetylene as an initial step for carbon nanotube production.

Original languageEnglish
Pages (from-to)102-108
Number of pages7
JournalMicroporous and Mesoporous Materials
Volume180
DOIs
Publication statusPublished - 2013

Keywords

  • Acetylene dehydrogenation
  • Carbon nanotube
  • DFT
  • H activation
  • ZSM-5

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