Aluminum Clusters (N=2-6) on CTF-0 Monolayer for Adsorption of Atrazine: Investigated by Density Functional Theory
DOI:
https://doi.org/10.29356/jmcs.v66i3.1760Keywords:
CFT-0, aluminium, adsorption, atrazine, DFTAbstract
Abstract. We present a theoretical investigation of the structural characteristics and stabilities of neutral and positively charged aluminum clusters Aln n= 2-6 on covalent triazine frameworks (CTF-0). We found that clusters are adsorbed on the CTF-0 with adsorption energies of 26.32 – 91.53 kcal/mol. All calculations showed that the interaction between the aluminum cluster and CTF-0 is strong and prefers to adsorb in the central cavity of the monolayer with Al-C 2.03-2.92 Å and Al-N 1.89-2.12 Å bond formation. Next, we calculated the adsorption of an atrazine molecule on the [AlnCTF-0] n=2-6 systems. It is found that an atrazine molecule is physically adsorbed only on three systems, [AlnCTF-0] n=3-4,6 with adsorption energies in the range of 30.68 to 61.08 kcal/mol. The NBO analysis reveals that aluminum atoms accept electron density from nitrogen of atrazine molecule, but they also return electron density to the atrazine molecule. Although this result suggests that the [AlnCTF-0] n = 3-4,6 systems can be used as a promising candidate to remove the atrazine molecule.
Resumen. Presentamos una investigación teórica de las características estructurales y las estabilidades de los cúmulos de aluminio cargados positivamente y neutros Aln n = 2-6 en el fragmento de triazina covalente (CTF-0). Encontramos que los cúmulos se adsorben en el CTF-0 con energías de adsorción de 26.32 a 91.53 kcal/mol. Todos los cálculos mostraron que la interacción entre el cumulo de aluminio y CTF-0 es fuerte y prefiere adsorberse en la cavidad central de la monocapa con formación de enlaces Al-C 2.03-2.92 Å y Al-N 1.89-2.12 Å. Seguido, calculamos la adsorción de una molécula de atrazina en los sistemas [AlnCTF-0] n=2-6. Se encuentra que una molécula de atrazina se adsorbe físicamente sólo en tres sistemas, [AlnCTF-0] n=3-4,6 con energías de adsorción en el rango de 30.68 a 61.08 kcal/mol. El análisis NBO revela que los átomos de aluminio aceptan la densidad de electrones del nitrógeno de la molécula de atrazina, pero también devuelven densidad de electrones a la molécula de atrazina. Estos resultados sugieren que los sistemas [AlnCTF-0] n = 3-4,6 pueden usarse como candidatos prometedores para remover la molécula de atrazina.
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