Volume 7, Issue 3, August 2014, Pages 1104–1114
![Theoretical study of the structure and position of the hydrogen phosphate anion intercalated between layers of the layered double hydroxide [Zn-Al-HPO4], using the DFT B3LYP/6-311G method](./docs/fulltext.png "Theoretical study of the structure and position of the hydrogen phosphate anion intercalated between layers of the layered double hydroxide [Zn-Al-HPO4], using the DFT B3LYP/6-311G method")
Ibtissam Bouimadaghene1, Habib El Alaoui El Abdallaoui2, and Abdeslam El Hajbi3
1 Chemistry Department, Faculty of Science, Chouaïb Doukkali University, El Jadida, Morocco
2 Chemistry Department, Faculty of Science, Chouaïb Doukkali University, El Jadida, Morocco
3 Laboratory of Physical Chemistry, Department of Chemistry, Faculty of Science, Chouaib Doukkali University BP 20, 24000, El Jadida, Morocco
Original language: English
Copyright © 2014 ISSR Journals. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
In this work, we carried out theoretical calculations to determine the structure of the hydrogen phosphate anion (HPO42-) in the free state and its structure and position when intercalated between layers of the zinc and aluminum layered double hydroxide [Zn-Al-HPO4]. We hypothesized that the anion might be intercalated either by forming strong bonds with zinc, or by means of hydrogen bonds with water molecules, and we performed a number of different calculations to determine which of the two hypotheses was correct. We used the DFT B3LYP/6-311G ab initio quantum method to calculate interatomic and interlayer distances, vibration frequencies and enthalpy of formation of the hydrogen phosphate anion in the free state and in the various models proposed, as well as the force constant of the Zn-O bond in the different chemical structures. Results obtained by DFT B3LYP/6-311G were compared to those obtained by experiment and by using the semi-empirical methods AM1 and PM3, and it was shown that results obtained by DFT B3LYP/6-311G correspond more closely to experimental results than those obtained by the two semi-empirical methods. Finally, we established that the hydrogen phosphate anion HPO42- is intercalated between the two layers of the layered double hydroxide [Zn-Al-HPO4] by means of hydrogen bonds with water molecules, while the phosphate anion PO43- is bound to zinc atoms.
Author Keywords: Interatomic distance, interlayer distance, vibration frequency, enthalpy of formation, intercalation.
Ibtissam Bouimadaghene1, Habib El Alaoui El Abdallaoui2, and Abdeslam El Hajbi3
1 Chemistry Department, Faculty of Science, Chouaïb Doukkali University, El Jadida, Morocco
2 Chemistry Department, Faculty of Science, Chouaïb Doukkali University, El Jadida, Morocco
3 Laboratory of Physical Chemistry, Department of Chemistry, Faculty of Science, Chouaib Doukkali University BP 20, 24000, El Jadida, Morocco
Original language: English
Copyright © 2014 ISSR Journals. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
Abstract
In this work, we carried out theoretical calculations to determine the structure of the hydrogen phosphate anion (HPO42-) in the free state and its structure and position when intercalated between layers of the zinc and aluminum layered double hydroxide [Zn-Al-HPO4]. We hypothesized that the anion might be intercalated either by forming strong bonds with zinc, or by means of hydrogen bonds with water molecules, and we performed a number of different calculations to determine which of the two hypotheses was correct. We used the DFT B3LYP/6-311G ab initio quantum method to calculate interatomic and interlayer distances, vibration frequencies and enthalpy of formation of the hydrogen phosphate anion in the free state and in the various models proposed, as well as the force constant of the Zn-O bond in the different chemical structures. Results obtained by DFT B3LYP/6-311G were compared to those obtained by experiment and by using the semi-empirical methods AM1 and PM3, and it was shown that results obtained by DFT B3LYP/6-311G correspond more closely to experimental results than those obtained by the two semi-empirical methods. Finally, we established that the hydrogen phosphate anion HPO42- is intercalated between the two layers of the layered double hydroxide [Zn-Al-HPO4] by means of hydrogen bonds with water molecules, while the phosphate anion PO43- is bound to zinc atoms.
Author Keywords: Interatomic distance, interlayer distance, vibration frequency, enthalpy of formation, intercalation.
How to Cite this Article
Ibtissam Bouimadaghene, Habib El Alaoui El Abdallaoui, and Abdeslam El Hajbi, “Theoretical study of the structure and position of the hydrogen phosphate anion intercalated between layers of the layered double hydroxide [Zn-Al-HPO4], using the DFT B3LYP/6-311G method,” International Journal of Innovation and Applied Studies, vol. 7, no. 3, pp. 1104–1114, August 2014.
