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

Küçük Resim Yok

Tarih

2013

Dergi Başlığı

Dergi ISSN

Cilt Başlığı

Yayıncı

Elsevier Science Bv

Erişim Hakkı

info:eu-repo/semantics/closedAccess

Özet

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. (C) 2013 Elsevier Inc. All rights reserved.

Açıklama

Anahtar Kelimeler

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

Kaynak

Microporous And Mesoporous Materials

WoS Q Değeri

Q1

Scopus Q Değeri

Q1

Cilt

180

Sayı

Künye