Interaction between NaY Zeolite and boric Acid: a preliminary computational study



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).