Exploring the adsorption of five emerging pollutants on activated carbon: A theoretical approach

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dc.contributor.authorGonzalez-Rodriguez, Lisdelys
dc.contributor.authorYanez, Osvaldo
dc.contributor.authorMena-Ulecia, Karel
dc.contributor.authorHidalgo-Rosa, Yoan
dc.contributor.authorGarcia-Carmona, Ximena
dc.contributor.authorUlloa-Tesser, Claudia
dc.date.accessioned2025-01-20T16:16:54Z
dc.date.available2025-01-20T16:16:54Z
dc.date.issued2024
dc.description.abstractThe identification and management of contaminants of emerging concern (CECs) in water systems is crucial for protecting public and environmental health. This paper reports a theoretical approach to studying the adsorption of five CECs: Atrazine (ATZ), Caffeine (CAF), Carbamazepine (CBZ), Sulfamethoxazole (SMX), and Ibuprofen (IBU) - onto Activated Carbon (AC). A set of computational methods, including electrostatic molecular potential maps, conceptual density functional theory, Fukui functions, thermodynamic analysis, and tight-binding molecular dynamics simulations, were employed to analyze the electronic/energetic interactions and mechanisms involved in the adsorption of CECs on AC. The theoretical methodology offered valuable predictions on reactivity sites, stability, and binding mechanisms. Results showed that adsorption primarily occurred through non-covalent interactions like pi-pi electron donor-acceptor interactions, van der Waals forces, and hydrophobic interactions. Thermodynamic properties suggested the adsorption process was spontaneous and exothermic. However, for the AC/SMX system, the Gibbs free energy reveals that adsorption may be unfavorably compared to the other study systems. Molecular dynamics simulations validated the kinetic stability in the following order CAF (0.13 & Aring;)>CBZ (0.23 & Aring;)>ATZ (0.75 & Aring;)> IBU (1.28 & Aring;)>SMX (1.54 & Aring;). This exploratory theoretical study provides a deep understanding of the interactions between AC and five CECs, aiding in the rational design and optimization of AC-based treatment systems for environmental and industrial applications.
dc.fuente.origenWOS
dc.identifier.doi10.1016/j.jece.2024.112911
dc.identifier.eissn2213-3437
dc.identifier.issn2213-2929
dc.identifier.urihttps://doi.org/10.1016/j.jece.2024.112911
dc.identifier.urihttps://repositorio.uc.cl/handle/11534/90570
dc.identifier.wosidWOS:001238010100001
dc.issue.numero3
dc.language.isoen
dc.revistaJournal of environmental chemical engineering
dc.rightsacceso restringido
dc.subjectActivated carbon
dc.subjectContaminants of emerging concern
dc.subjectDFT studies
dc.subject.ods03 Good Health and Well-being
dc.subject.odspa03 Salud y bienestar
dc.titleExploring the adsorption of five emerging pollutants on activated carbon: A theoretical approach
dc.typeartículo
dc.volumen12
sipa.indexWOS
sipa.trazabilidadWOS;2025-01-12
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