Exploring the adsorption of five emerging pollutants on activated carbon: A theoretical approach
Date
Authors
MENA ULECIA, KAREL
González, Lisdelys
Yañez, Osvaldo
Mena-Ulecia, Karel
Hidalgo-Rosa, Yoan
García-Carmona, Ximena
Ulloa-Tesser, Claudia A.
González, Lisdelys
Yañez, Osvaldo
Mena-Ulecia, Karel
Hidalgo-Rosa, Yoan
García-Carmona, Ximena
Ulloa-Tesser, Claudia A.
Authors
Date
Datos de publicación:
10.1016/j.jece.2024.112911
Keywords
Activated Carbon - Contaminants Of Emerging Concern - Dft Studies - Adsorption - Amides - Binding Energy - Binding Sites - Computation Theory - Computational Chemistry - Density Functional Theory - Design For Testability - Free Energy - Gibbs Free Energy - Hydrogen Bonds - Hydrophobicity - Molecular Dynamics - Thermoanalysis - Van Der Waals Forces - Carbamazepine - Carbon A - Contaminants Of Emerging Concerns - Dft Study - Emerging Pollutants - Environmental Health - Molecular Potential - Sulfamethoxazole - Theoretical Approach - Water System - Activated Carbon
Collections
Abstract
The 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 ?-? 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 Å)>CBZ (0.23 Å)>ATZ (0.75 Å)> IBU (1.28 Å)>SMX (1.54 Å). 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. © 2024 Elsevier B.V., All rights reserved.
Description
Keywords
Activated Carbon , Contaminants Of Emerging Concern , Dft Studies , Adsorption , Amides , Binding Energy , Binding Sites , Computation Theory , Computational Chemistry , Density Functional Theory , Design For Testability , Free Energy , Gibbs Free Energy , Hydrogen Bonds , Hydrophobicity , Molecular Dynamics , Thermoanalysis , Van Der Waals Forces , Carbamazepine , Carbon A , Contaminants Of Emerging Concerns , Dft Study , Emerging Pollutants , Environmental Health , Molecular Potential , Sulfamethoxazole , Theoretical Approach , Water System , Activated Carbon
Citation
10.1016/j.jece.2024.112911