Abstract

IBARRA-RODRIGUEZ, Marisol  and  SANCHEZ, Mario. Aluminum Clusters (N=2-6) on CTF-0 Monolayer for Adsorption of Atrazine: Investigated by Density Functional Theory. J. Mex. Chem. Soc [online]. 2022, vol.66, n.3, pp.330-342.  Epub Apr 10, 2023. ISSN 1870-249X.  https://doi.org/10.29356/jmcs.v66i3.1760.

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.

Keywords : CTF-0; aluminum; adsorption; atrazine; DFT.

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