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Brønsted Acid Sites in HSAPO-34 and Chabazite: An Ab Initio Structural Study

✍ Scribed by Jeanvoine, Yannick; Ángyán, János G.; Kresse, Georg; Hafner, Jürgen

Book ID
126058064
Publisher
American Chemical Society
Year
1998
Tongue
English
Weight
119 KB
Volume
102
Category
Article
ISSN
0022-3654

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Complete geometry optimizations were performed on the equilibrium structure (C,) of the H$iOH-AI (OH )r0SiH3 model of bridged hydroxyls in zeolites as well as on the transition structure (C,,) for moving the proton within this model from one SiOAl site to the other. The calculations (DZP basis set,