پیوندهای مفید
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Interaction between NaY Zeolite and boric Acid: a preliminary computational study | ||
| Chemistry of Solid Materials | ||
| مقاله 4، دوره 1، شماره 2، تیر 2013، صفحه 57-63 اصل مقاله (206.5 K) | ||
| نویسندگان | ||
| Mojgan Zendehdel* ؛ M Solimannejad | ||
| چکیده | ||
| 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). | ||
| کلیدواژهها | ||
| Zeolite Y; H3BO3; ab initio; DFT | ||
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آمار تعداد مشاهده مقاله: 1,763 تعداد دریافت فایل اصل مقاله: 1,360 |
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