Dynamical host/guest interactions in zeolites: framework isotope effects on proton transfer studied by Car-Parrinello molecular dynamics

Article Abstract:

Dynamical host/guest interactions between the sodium hydroxo sodalite dihydrate Na8(Al6Si6O24)(OH)2*2H2O for the undoped crystal (28Si) and for the crystal doped with 30Si have been studied with the Car-Parrinello approach. A fast proton exchange occurs in the molecular complex, O(sub 2)H(sub 3)(super -), that is not associated with the framework atoms. Results indicated that the relaxation of a proton transfer inside the zeolitic cage is affected by the differences in the relaxations of the framework atom oscillations, as a result of isotopic exchange.

Protons

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Ab initio molecular dynamics simulation of the interaction between water and Ti in zeolitic systems

Article Abstract:

Room-temperature, structural and vibrational properties of a Ti centre in offretite are studied via a first-principles molecular dynamics approach at fixed volume, number of particles, and temperature. Isomorphous Ti/Si exchange leads to a stable TiO4 framework. As the volume of the TiO4 is larger than the SiO4 ones, distortions of inhertetrahedra angles (T-O-T) are evident from the calculations.

Science & research, Mechanical properties, Titanium, Structure

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Competition between water and hydrogen peroxide at Ti center in titanium zeolites. An ab initio study

Article Abstract:

A study was conducted, by a combined Car-Parrinello statistical perturbation theory approach, to examine the formation of complexes with water and hydrogen peroxide at the Ti center of a zeolite. The result reveals that the complex formed by H2O is thermodynamically more stable, and the complex formed by H2O2 is kinetically favored.

All Other Basic Inorganic Chemical Manufacturing, Industrial inorganic chemicals, not elsewhere classified, Hydrogen Peroxide, Zeolites, Analysis, Chemical properties

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