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

Date

2013-11-01

Author

Tezsevin, Ilker
FELLAH, MEHMET FERDİ
Önal, Işık

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Adsorption and dehydrogenation of acetylene have been theoretically studied on [M(SiH3)(4)AlO4] and [(M-(mu-O)-M)Si6Al2O9H14] (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-(mu-O)-M-ZSM5 clusters show better performance than the M-ZSM5 clusters for acetylene activation. Activation barriers of Ni-(mu-O)-Ni-ZSM5 and Co-(mu-O)-Co-ZSM5 clusters are lower than those of other ZSM-5 clusters. It can be therefore concluded that Ni-(mu-O)-Ni-ZSM5 and Co-(mu-O)-Co-ZSM5 catalysts can be used for H removal from acetylene as an initial step for carbon nanotube production.

Subject Keywords

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

URI

https://hdl.handle.net/11511/30708

Journal

MICROPOROUS AND MESOPOROUS MATERIALS

DOI

https://doi.org/10.1016/j.micromeso.2013.06.021

Collections

Graduate School of Natural and Applied Sciences, Article

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Citation Formats

I. Tezsevin, M. F. FELLAH, and I. Önal, “Density functional theory investigation of acetylene dehydrogenation on metal exchanged ZSM-5 clusters for initial step of carbon nanotube production,” MICROPOROUS AND MESOPOROUS MATERIALS, pp. 102–108, 2013, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/30708.