Now showing items 1-4 of 4
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 Density Functional Theory Study of NO Reduction by C3H8 Aided Selective Catalytic Reduction Method
In this theoretical work sequential adsorption of H-2 and O-2 on a Ag (7) (+) cluster surface is first studied and Ag (7) (+) H2O2 cluster co-complex thereby obtained is used for the NO reduction process. This cationic ...
DFT Study of Direct Methanol Oxidation to Formaldehyde by N2O on the [Fe](2+)-ZSM-5 Zeolite Cluster
(Amer Chemical Soc, 2012)
The mechanistic pathways of direct oxidation of methanol to formaldehyde by N2O were theoretically investigated by means of density functional theory (DFT) over an extra framework species in ZSM-5 zeolite represented by a ...
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) ...