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An ONIOM study on the distribution, local structure and strength of Brönsted acid sites in FER zeolite

✍ Scribed by Liu, Rui; Zhang, Jie; Sun, Xiuliang; Huang, Chongpin; Chen, Biaohua


Book ID
122189014
Publisher
Elsevier
Year
2014
Tongue
English
Weight
893 KB
Volume
1027
Category
Article
ISSN
2210-271X

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Brønsted sites in zeolitic catalysts. An
✍ J. Sauer; C.M. Kölmel; J.-R. Hill; R. Ahlrichs 📂 Article 📅 1989 🏛 Elsevier Science 🌐 English ⚖ 500 KB

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,