Modifying the catalytic activity of Ti-zeolites by isomorphic substitution of Si by Ge atoms. A periodic quantum-chemical study

Article Abstract:

A new study investigates the chemical consequences of substituting Si with Ge framework atoms joined to the catalytic properties of T-centers in Ti-zeolites.

Oxidation-reduction reaction, Oxidation reduction reactions, Chemistry, Physical and theoretical, Physical chemistry

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Titanium-containing zeolites. A periodic ab initio Hartree-Fock characterization

Article Abstract:

The electronic structure, relative stability and equilibrium geometry of titanozeolites were investigated at an ab initio level of theory using the periodic quantum mechanical program called CRYSTAL. Nine periodic crystalline models of composition (TiO2)(sub x) (SiO2)(sub 1-x) with different framework type structures were examined for this purpose. The geometry of these models was completely optimized with the aid of a split valence double-zeta basis set. The influence of more extended basis sets on the electronic properties and relative stabilities of titanozeolites at the optimized geometry was also analyzed.

Molecular structure, Electronic structure, Atomic structure

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Interaction of Ti-zeolites with water. A periodic ab initio study

Article Abstract:

A study was conducted to analyze the interaction of water molecules with titanium sites in titanium-containing zeolites. The ab initio periodic Hartree-Fock program CRYSTAL was utilized to carry out the analysis. The zeolitic portion of the system was characterized by a perfect crystalline chabazite framework. Results indicated that the stability and electronic structure of the hydrated sites were dependent on the framework flexibility.

Analysis, Water, Molecular dynamics, Molecules, Titanium, Water analysis

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