Comparative DFT Study of Fluoride and Cyanide Adsorption on Metal Oxide and Sulfide Nanoclusters
Leyva Cruz, Edgar Oswaldo1; Angeles Beltrán, Deyanira2; Rodríguez Vázquez, Refugio3
1Centro de Investigación y Estudios Avanzados del Instituto Politécnico Nacional, Doctorado en Ciencias (Nanociencias y Nanotecnología), Departamento de Investigación y Estudios Multidisciplinarios. Av. Instituto Politécnico Nacional 2508, Col. San Pedro Zacatenco, Delegación Gustavo A. Madero, Ciudad de México, C.P. 07360, México. 2Área de Química, Departamento de Ciencias Básicas. Universidad Autónoma Metropolitana Unidad Azcapotzalco. Av. San Pablo No. 420 Col. Nueva del Rosario, Azcapotzalco, CDMX, C.P. 02128, México. 3Centro de Investigación y de Estudios Avanzados del Instituto Politécnico Nacional, Departamento de Biotecnología y Bioingeniería. Av. Instituto Politécnico Nacional 2508, Col. San Pedro Zacatenco, Delegación Gustavo A. Madero, Ciudad de México, C.P. 07360, México.
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Abstract
Water contamination by toxic anions represents a critical environmental challenge due to their complex detection and removal. In this work, Density Functional Theory (DFT) was employed to systematically evaluate the adsorption capacity of priority anions, specifically fluoride (F^-) and cyanide (CN^-). A comprehensive matrix of ten materials was analyzed, contrasting transition metal oxides and sulfides (Cu,Ni,Fe,Mn, and Zn) structured as cubic nanoclusters. Key electronic and structural descriptors were evaluated before and after adsorption, including thermodynamic energy, HOMO-LUMO gap variations, charge transfer, and geometric modifications. The results reveal that energetic favorability is strongly dependent on the specific metal-anion interaction, showing no absolute trend favoring exclusively oxides or sulfides. Nevertheless, the study highlights an exceptionally favorable thermodynamic adsorption for fluoride against specific metal combinations, providing a robust predictive framework and molecular insights for the rational design of highly selective water remediation materials.
Keywords: Adsorption; Nanocluster; DFT