Structure and dynamics of a Bronsted acid site in a zeolite: ab initio study of hydrogen sodalite

Article Abstract:

The structure and dynamics of a Bronsted acid site (BAS) in the zeolite hydrogen sodalite was investigated using a first principles molecular dynamics method. Results showed an ionic covalent geometry equilibrium for the T-O bonds of the BAS in hydrogen sodalite and a distortion of the tetrahedral structure of the Al(OH)Si bonding group. The OH bond was also found to oscillate in and out of the 6-T-ring plane.

Research, Molecular structure, Molecular dynamics

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On the role of Ti(IV) as a Lewis acid in the chemistry of titanium zeolites: Formation, structure, reactivity, and aging of Ti-peroxo oxidizing intermediates: A first principles study

Article Abstract:

A study simulated the ethylene epoxidation cycle in a H2O2/H2O-loaded Ti zeolite by a Car-Parrinello approach. Results reveal a process where the zeolitic framework is the active oxygen mediator.

All Other Basic Inorganic Chemical Manufacturing, Industrial inorganic chemicals, not elsewhere classified, Zeolites, Titanium compounds, Epoxy compounds, Structure, Chemical properties

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