DFT study of the adsorption of H2O2 inside and outside Al12N12 nano-cage
- Authors: Baei M.T.1, Tazikeh Lemeski E.2, Soltani A.3,4
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Affiliations:
- Department of Chemistry, Azadshahr Branch
- Department of Chemistry
- Young Researchers and Elite Club, Gorgan Branch
- Joints, Bones and Connective Tissue Research Center
- Issue: Vol 91, No 8 (2017)
- Pages: 1527-1534
- Section: Physical Chemistry of Nanoclusters and Nanomaterials
- URL: https://bakhtiniada.ru/0036-0244/article/view/169669
- DOI: https://doi.org/10.1134/S0036024417080210
- ID: 169669
Cite item
Abstract
The adsorption of hydrogen peroxide (H2O2) molecule on the outer and inner surfaces of Al12N12 nano-cage in terms of energetic, geometric, and electronic properties has been investigated using the density functional theory (DFT) calculations by B3LYP-D and M06-2X methods and 6-31G** basis set. It has been found that H2O2 molecule can be strongly chemisorbed (−3.45 eV) over the outer surface of the Al12N12 nanocage, where the adsorption energy depending upon its orientation with the nano-cage. Moreover, the adsorption of two H2O2 molecules on the outside surface of adsorbent is about −2.05 eV, while the adsorption of the molecule trapped inside adsorbent is about −1.81 eV. It was found that the H2O2 adsorption on the outer and inner surfaces of Al12N12 nano-cage leads to slightly lower energy gap and increasing the dipole moment of adsorbent.
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About the authors
Mohammad T. Baei
Department of Chemistry, Azadshahr Branch
Email: alireza.soltani46@yahoo.com
Iran, Islamic Republic of, Azadshahr, Golestan
E. Tazikeh Lemeski
Department of Chemistry
Email: alireza.soltani46@yahoo.com
Iran, Islamic Republic of, Gorgan
Alireza Soltani
Young Researchers and Elite Club, Gorgan Branch; Joints, Bones and Connective Tissue Research Center
Author for correspondence.
Email: alireza.soltani46@yahoo.com
Iran, Islamic Republic of, Gorgan; Gorgan
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