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Adsorption

Erschienen in:

31.05.2017

In silico investigation of the ozone (O₃) binding behavior to the B₃₆ bowl-shaped structure

verfasst von: Elham Tahmasebi, Zeinab Biglari, Ehsan Shakerzadeh

Erschienen in: Adsorption | Ausgabe 6/2017

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Abstract

The binding of ozone molecule to the B₃₆ bowl-shaped structure is scrutinized using the density functional theory (DFT) calculations. The interactions are investigated using B3LYP, B3LYP-D3, WB97XD, M06-2X and TPPSH methods. The ozone binding to the B₃₆ structure is studied in terms of energetical, structural and electronic features. The results indicate that although ozone molecule weakly interacts with concave side of structure, it adds to the convex side and the edge of B₃₆ structure. The ozone binding to the edge of B₃₆ is more efficient than its convex side. The HOMO–LUMO gaps of the stable systems are reduced with respect to pure B₃₆ sheet. This could be applied as a chemical signal. The obtained results introduce the B₃₆ structure as an efficient ozone adsorbent.

Vorheriger Artikel Theoretical study of parallel radial adsorber: a novel configuration of temperature swing gas adsorption bed

Nächster Artikel A solid-state 1H-NMR study of the dynamic structure of ZIF-8 and its role in the adsorption of bulky molecules

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Titel: In silico investigation of the ozone (O3) binding behavior to the B36 bowl-shaped structure
verfasst von: Elham Tahmasebi
Zeinab Biglari
Ehsan Shakerzadeh
Publikationsdatum: 31.05.2017
Verlag: Springer US
Erschienen in: Adsorption / Ausgabe 6/2017
Print ISSN: 0929-5607
Elektronische ISSN: 1572-8757
DOI: https://doi.org/10.1007/s10450-017-9891-4

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