Adsorption of CHClF2onto Ion-exchanged ZSM-5 Zeolites.

Experimental and density functional theory study of the adsorption of N2O on ion-exchanged ZSM-5: part II. The adsorption of N2O on main-group ion-exchanged ZSM-5.

The adsorption and desorption of N2O on main-group ion-exchanged ZSM-5 was studied using temperature-programmed desorption (TPD) and density functional theory (DFT) calculations. TPD experiments were carried out to determine the desorbed temperature Tmax corresponding to the maximum mass intensity of N2O desorption peak and adsorption capacity of N2O on metal-ion-exchanged ZSM-5s. The results i...

Selective catalytic reduction of nitric oxide by methane over cerium and silver ion-exchanged ZSM-5 zeolites

A new catalyst comprising cerium and silver ion-exchanged ZSM-5 zeolite is reported in this paper, for the reduction of nitric oxide by methane in the presence of excess oxygen. The bi-cation exchanged Ce-Ag-ZSM-5 catalyst was very active for this reaction, while either Ce-ZSM-5 or Ag-ZSM-5 alone showed low activity. The presence of oxygen in the feed gas mixture enhanced the activity of the ca...

Adsorption of carbon monoxide in H-ZSM-5 and Li-ZSM-5 zeolites: an embedded ab initio cluster study

The absorption of carbon monoxide with H-ZSM-5 and metal-substituted Li-ZSM-5 zeolites has been investigated by Ž . using both cluster and embedded cluster approaches at the HFr6–31G d,p level of theory. For the H-ZSM-5 zeolite, the binding energy of CO on a 3T quantum cluster is predicted to be 2.25 kcalrmol for the C-bound complex. The O-bound complex was found to be less stable by about 0.84...

Adsorption of Carbon Dioxide on Alkali Metal Exchanged Zeolites

Density Functional Study of Copper-Exchanged Zeolites and Related Microporous Materials: Adsorption of Nitrosyls

DFT periodic, ONIOM, and cluster studies with all-electron basis sets are applied to Cu(I) exchanged zeolites and silicoalumino-phosphate analogs with faujasite and chabazite topology. The reactivity of the cations at different cation positions is probed by NO adsorption. In the ONIOM approach, the cation center and the nearest framework environment are described by DFT, whereas a larger part o...