Experimental and Theoretical Estimations of Atrazine’s Adsorption in Mangosteen-Peel-Derived Nanoporous Carbons

dc.creatorMatos, Juan
dc.creatorAmézquita-Marroquín, Claudia P.
dc.creatorLozano, Johan D.
dc.creatorZapata-Rivera, Jhon
dc.creatorGiraldo, Liliana
dc.creatorPoon, Po S.
dc.creatorMoreno-Piraján, Juan C.
dc.date2024-04-10T01:05:06Z
dc.date2024-04-10T01:05:06Z
dc.date2023
dc.date.accessioned2024-07-17T21:15:01Z
dc.date.available2024-07-17T21:15:01Z
dc.identifier10.3390/molecules28135268
dc.identifier14203049
dc.identifierhttps://hdl.handle.net/20.500.12728/10563
dc.identifier.urihttps://repositorioslatinoamericanos.uchile.cl/handle/2250/9509774
dc.descriptionNanoporous carbons were prepared via chemical and physical activation from mangosteen-peel-derived chars. The removal of atrazine was studied due to the bifunctionality of the N groups. Pseudo-first-order, pseudo-second-order, and intraparticle pore diffusion kinetic models were analyzed. Adsorption isotherms were also analyzed according to the Langmuir and Freundlich models. The obtained results were compared against two commercially activated carbons with comparable surface chemistry and porosimetry. The highest uptake was found for carbons with higher content of basic surface groups. The role of the oxygen-containing groups in the removal of atrazine was estimated experimentally using the surface density. The results were compared with the adsorption energy of atrazine theoretically estimated on pristine and functionalized graphene with different oxygen groups using periodic DFT methods. The energy of adsorption followed the same trend observed experimentally, namely the more basic the pH, the more favored the adsorption of atrazine. Micropores played an important role in the uptake of atrazine at low concentrations, but the presence of mesoporous was also required to inhibit the pore mass diffusion limitations. The present work contributes to the understanding of the interactions between triazine-based pollutants and the surface functional groups on nanoporous carbons in the liquid–solid interface. © 2023 by the authors.
dc.descriptionANID-ANILLO, (11-28-2017-2019, ATE220014); ANID-FONDECYT, (1220228); Dirección de Servicios de Información y Tecnología; Departamento Administrativo de Ciencia, Tecnología e Innovación (COLCIENCIAS); Universidad de los Andes, Uniandes, (NV-2020-99-2009); Facultad de Ciencias, Universidad de los Andes
dc.formatapplication/pdf
dc.formatapplication/octet-stream
dc.languageen
dc.publisherMultidisciplinary Digital Publishing Institute (MDPI)
dc.subjectatrazine removal
dc.subjectDFT estimations
dc.subjectisotherms
dc.subjectkinetics
dc.subjectnanoporous carbons
dc.titleExperimental and Theoretical Estimations of Atrazine’s Adsorption in Mangosteen-Peel-Derived Nanoporous Carbons
dc.typeArticle


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