Theoretical structural study of van der Waals complexes between oxazole and atmospheric gases CO 2 and N 2 for
A Belasri1, F Tahiri1, O Douass2
1Laboratory of Organic and Physical Chemistry, Research Team: Molecular Modeling, Materials, and Environment, Department of Chemistry, Faculty of Sciences Agadir, Ibn Zohr University, Agadir, Morocco, B.P. 8106, Morocco.
Background:
The objective of this study is to explore the potential of Oxazole (Oxa, C 3H 3NO), a fascinating heterocyclic compound naturally present, which is a potential ligand in the construction of Metal-Organic Frameworks (MOFs) for the selective capture of CO 2 in a nitrogen-rich atmosphere, using both molecular and solid-state simulation techniques.
Methods:
This study investigates the equilibrium structures and binding energies of van der Waals aggregates formed by an Oxazole molecule with nonpolar molecules such as CO 2 and N 2, considering both two-body systems (Oxazole-CO 2 and Owazole-N 2) and three-body systems (Oxazole-CO 2-N 2 and Oxazole-CO 2/N 2-Au 6/Cu 6/Zn 3O 3). Molecular computations for these systems are conducted using ab initio calculations at the MP2/aug-cc-pVXZ level of theory, where X = (D, T). Additionally, solid-state simulations analyze the adsorption behaviors and energies of Oxazole-CO 2 and Oxazole-N 2 on metallic surfaces:Au, Cu and ZnO(111) through Monte Carlo methods.
Results:
We find that the Oxazole exhibits more adsorption selectivity for CO 2 than for N 2. Adding a second gas to the most stable complexes, Oxazole-CO 2 and Oxazole-N 2, the Oxazole capture ability does not vary. On the contrary, it strengthens the adsorption energy of three-body complexes compared to two-body complexes. The addition of metallic clusters (Au 6, Cu 6, Zn 3O 3) and metallic surfaces (Au, Cu, ZnO) enhances the adsorption capacity, where Cu 6 is particularly efficient. Both ZnO and Cu surfaces offer significant adsorption advantages while remaining economically feasible.
Conclusions:
This study demonstrates that Oxazole exhibits a strong selectivity for CO 2 over N 2, with the addition of metallic clusters and surfaces significantly enhancing its adsorption capacity. These findings highlight the potential of Oxazole-based materials for effective gas capture and separation, with positive implications for environmental sustainability.
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