Title of article
Interaction between NaY Zeolite and boric Acid: a preliminary computational study
Author/Authors
زنده دل، مژگان نويسنده ,
Issue Information
دوفصلنامه با شماره پیاپی سال 2013
Pages
7
From page
57
To page
63
Abstract
A computational study of the electronic structure and stability of complexes formed between Zeolite Y and boric acid was carried out at the HF and B3LYP levels using 6-31G* basis set. Five structures located as local minimum in PES of complex (structures d, e, f, g, and h). The most stable structure is formed due to hydrogen bonding between two hydroxyl of boric acid and both oxygen of AlO2 in Zeolite (structure e).
Journal title
Chemistry of Solid Materials:An International Journal
Serial Year
2013
Journal title
Chemistry of Solid Materials:An International Journal
Record number
1595085
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