Now showing items 1-3 of 3
Density functional theory investigation of acetylene dehydrogenation on metal exchanged ZSM-5 clusters for initial step of carbon nanotube production
(Elsevier Science Bv, 2013)
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 ...
A DFT Study of Ethylene Hydrogenation Reaction Mechanisms on Ni-13 Nanocluster
(Springer/Plenum Publishers, 2013)
Metal nanoclusters can potentially exhibit high catalytic activity and selectivity due to not only a high number of exposed surface atoms but also active sites with different coordination numbers as compared to bulk catalyst ...
A DFT study on the [VO](1+)-ZSM-5 cluster: direct methanol oxidation to formaldehyde by N2O
(Royal Soc Chemistry, 2013)
The mechanism of direct oxidation of methanol to formaldehyde by N2O has been theoretically investigated by means of density functional theory over an extra framework species in ZSM-5 zeolite represented by a [(SiH3)(4)AlO4](1) ...