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.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 1998
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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.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
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