The distribution of sorbates in the channels at various temperatures. The loading of sorbates is 4 molecules per unit cell for all temperatures. 1. Introduction Recently, we have proposed ab initio fitted potentials representing the n-pentane/silicalite-1 interaction

The nature of organic structure directing agents (OSDAs) is paramount importance in the final properties zeolites, particularly framework and porosity. Recently, use P-containing OSDAs has been employed for new but there little discussion compared to their analogues N-OSDAs. main objective this work characterization pure silica MFI zeolite (silicalite-1) prepared by dual-template route with tet...

Isolated hafnium (Hf) sites were prepared on Silicalite-1 and SiO2 investigated for acetone conversion to isobutene. Characterization by IR, 1H MAS NMR, UV-vis spectroscopy suggests that Hf atoms are bonded the support via three O have one hydroxyl group, i.e, (?SiO)3Hf-OH. In case of Hf/Silicalite-1, Hf-OH groups hydrogen bond with adjacent Si-OH form (?SiO)3Hf-OH···HO-Si? complexes. The turno...

coordination of cu+ ions adsorbed on plausible sites of a silicalite-2 lattice has been investigated computationally via hybrid density functional theory method at the b3lyp/6-311+g* and b3lyp/def2-tzvp levels of theory using molecular models of the active site. the symmetrical coordination of cu+ ions to almost five oxygen atoms of the all-silica framework in six-membered ring (6mr) sites of t...

• Recovery of alcohols from aqueous media by adsorption onto silicicalite-1 and silicalite-2 Pore filling mechanisms are mostly driven hydrogen bonding Coordination with the zeolite is mainly controlled energetic entropic factors for water respectively Despite MFI/MEL methanol/ethanol similarities, affected co-adsorbed alcohol Relatively more selective short into MFI compared to MEL Ethanol oth...

Coordination of Cu+ ions adsorbed on plausible sites of a silicalite-2 lattice has been investigated computationally via hybrid density functional theory method at the B3LYP/6-311+G* and B3LYP/Def2-TZVP levels of theory using molecular models of the active site. The symmetrical coordination of Cu+ ions to almost five oxygen atoms of the all-silica framework in six-membered ring (6MR) sites of t...

Microwave zeolite synthesis has been shown to greatly reduce crystallization time. Although, fast efficient syntheses and quality crystalline products are widely reported(1), the mechanism leading to the formation of zeolites under microwave heating is not fully understood. Cundy(1) has reviewed the literature and concludes that the likely processes specific to microwave synthesis of zeolites a...

Fig. 1: Silicalite-1 crystal, top: building scheme with 90° rotated subunits, bottom: picture of the x-z-plane in normal optical mode (transmission). 1. Introduction Adsorption of aromatic hydrocarbons in MFI zeolites has been intensively studied due to the importance of ZSM-5 and the aluminium-deficient analogue, Silicalite-1, in catalysis and separation. Applying different macroscopic techniq...

In this work, we present Grand Canonical Monte-Carlo simulation results for the adsorption of carbon vapour in the pores of various zeolites: AlPO4-5, silicalite and faujasite (in its siliceous form). The carbon-carbon interactions are described within the frame of a Tight Binding approach (fourth momentum’s method) while the carbon-zeolite interactions are modelled using a PN-TrAZ physisorptio...

A procedure has been developed to prepare ultra-thin zeolite films supported on Si(1 0 0). Films were prepared by spin-coating a solution of Silicalite-1 zeolite precursors diluted in ethanol, followed by hydration in water vapour and heating to 60 C. High resolution transmission electron microscopy analysis of sample cross-sections shows that the surfaces are both smooth and continuous, and fi...