Zeolites are intriguing materials. The basic building blocks are corner sharing TO4 units,
where the T-atoms usually refer to Si, Al, or in some cases also P. These tetrahedrals can …

To tune the product selectivity by controlling the complicated reaction path is a big challenge
in Fischer–Tropsch synthesis. Here, we report an integrated catalytic process for the direct …

Zeolites are fascinating and versatile materials which are vital for a wide range of industries,
due to their unique structural and chemical properties, which are the basis of applications in …

Selectivity control is a challenging goal in Fischer–Tropsch (FT) synthesis. Hydrogenolysis is
known to occur during FT synthesis, but its impact on product selectivity has been …

We have developed a united atom force field able to accurately describe the adsorption
properties of linear alkanes in the sodium form of FAU-type zeolites. This force field …

Co-containing molecular sieves, mainly Co–faujasite zeolite and Co-MCM-41, have been
studied for the epoxidation of styrene with molecular oxygen. Characterizations with XRD …

Large-scale simulations of aluminosilicate zeolites were conducted to identify structures that
possess large CO2 uptake for postcombustion carbon dioxide capture. In this study, we …

We report a series of Grand Canonical Monte Carlo simulations of water adsorption in NaY
and NaX faujasite, as well as in silicalite-1. Computed adsorption isotherms and heats of …

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 …

Cobalt oxide (CoO x) particles within faujasite zeolites have been synthesized by a
procedure comprising (i) ion-exchange of cobalt ions into the zeolite,(ii) precipitation of …