Grand canonical Monte Carlo investigation of water adsorption in heulandite-type zeolites

Article Abstract:

The sorption sites of water molecules in heulandite-type zeolite was studied using the grand canonical Monte Carlo method. Results showed low-energy areas for the adsorption of water. Channel B was found to have more sorption sites for water molecules than channel A in both the siliceous zeolite and the aluminum containing system. The sodium cations were also found to be loosely solvated and remain partially coordinated to the structure of oxygen atoms.

Usage, Water, Monte Carlo method, Monte Carlo methods

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Quantum chemical study of the mechanism of partial oxidation reactivity in titanosilicate catalysts: active site formation, oxygen transfer, and catalyst deactivation

Article Abstract:

A study was conducted on the use of zeolite catalysts other than aluminosilicate zeolites in industrial catalytic processes. The experiment reports the results of extensive density functional theory approximations on the formation of the active oxygen-donating species and the oxidation step itself in titanosilicate (TiIV) catalysts. Deactivation of the catalyst and the acidity observed in the presence of H2O2 are also discussed.

Catalysts, Silicates, Titanium

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Siting and segregation effects of simple molecules in zeolites MFI, MOR, and BOG

Article Abstract:

A study was conducted to analyze the influence of the spatially heterogeneous nature of zeolite pores on molecular arrangement and adsorption. Argon, methane, CF4, and SF6 were modeled as simple Lennard-Jones spheres. The methane and CF4 parameters were validated in siliceous MFI. Experimental results indicated that siting preferences correlated with energy differences between adsorption in different sites.

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