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.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 1999
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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.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2004
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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.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2004
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