Bridging adsorption analytics and catalytic kinetics for metal-exchanged zeolites

Adsorption of Carbon Dioxide on Alkali Metal Exchanged Zeolites

First principles derived, transferable force fields for CO2 adsorption in Na-exchanged cationic zeolites.

The development of accurate force fields is vital for predicting adsorption in porous materials. Previously, we introduced a first principles-based transferable force field for CO2 adsorption in siliceous zeolites (Fang et al., J. Phys. Chem. C, 2012, 116, 10692). In this study, we extend our approach to CO2 adsorption in cationic zeolites which possess more complex structures. Na-exchanged zeo...

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...

Designing Metal-exchanged Zeolites for Non-oxidative Methane Upgrade to Chemicals

Utilization of methane to produce chemicals has become attractive due to significantly reduced prices for methane gained from recent development in natural gas recovery. However, the lack of suitable catalysts for methane conversion (other than steam reforming) hinders its advances. While intensive research has been conducted on oxidative methane upgrading over decades, the carbon selectivity a...

Metal-Exchanged β Zeolites as Catalysts for the Conversion of Acetone to Hydrocarbons

Various metal-β zeolites have been synthesized under similar ion-exchange conditions. During the exchange process, the nature and acid strength of the used cations modified the composition and textural properties as well as the Brönsted and Lewis acidity of the final materials. Zeolites exchanged with divalent cations showed a clear decrease of their surface Brönsted acidity and an increase of ...