preprints.org > chemistry and materials science > materials science and technology > doi: 10.20944/preprints202306.0972.v1

Preprint Article Version 1 Preserved in Portico This version is not peer-reviewed

Version 1 : Received: 12 June 2023 / Approved: 14 June 2023 / Online: 14 June 2023 (03:49:00 CEST)

Nanoporous carbons were prepared by 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 Langmuir and Freundlich models. Results obtained were compared against two commercial activated carbons with comparable surface chemistry and porosimetry. The highest uptake was found for the carbons with higher content of basic surface groups. The role of the oxygen-containing groups on the removal of atrazine was estimated experimentally by the surface density. 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 follows the same trend observed experimentally, namely the more basic the pH the more favored is the adsorption of atrazine. Micropores play an important role in the uptake of atrazine at low concentration but the presence of mesoporous is 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.

Nanoporous carbons; Atrazine removal; Kinetics; Isotherms; DFT estimations

Chemistry and Materials Science, Materials Science and Technology

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