Reactivity index scale for interaction of heteroatomic molecules with zeolite framework

Article Abstract:

Density functional theory (DFT)-based reactive indexes were used to study the interaction of different heteroatomic molecules with the zeolite framework. Results indicated that the acidities of the zeolite-type model systems depend on characteristics that are of importance within the framework of the hard and soft acids and bases principle. This finding was validated when the results of the interaction between systems with different global softness were compared with the interaction energy calculations using DFT.

Usage, Reactivity (Chemistry), Zeolites

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Oxidation and stabilization of unreconstructed hydrogen- and fluorine-terminated Si(100) surface: a periodic density functional study

Article Abstract:

A periodic density functional study was conducted to analyze the oxidation and stabilization of unreconstructed hydrogen and fluorine-terminated Si(100) surfaces. The oxidation of the Si(100) surface for H and F-terminated surfaces were analyzed to determine possible mechanisms of oxidation. Two types of experimental situations were carried out, namely, the generation of the Si-O-H bond and the production of Si-O-Si.

Oxidation-reduction reaction, Oxidation-reduction reactions, Surfaces (Materials), Silicon, Surfaces (Technology), Stabilizing agents

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Effects of water on the structure and bonding of resorcinol in the interlayer of montmorillonite nanocomposite: A periodic first principle study

Article Abstract:

A study proposes a novel quantitative scale in terms of the relative nucleophilicity and of the interacting resorcinol oligomers before and after solvation. The results show that resorcinol in the interlayer is stable even above the boiling temperature, which proposed that resorcinol molecules might be oligomerizing.

Cyclic crudes and intermediates, Cyclic Crude and Intermediate Manufacturing, Resorcinol, Analysis, Structure, Chemical properties, Nucleophilic reactions, Resorcinols

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