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

Nanoporous 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.

Sustainable production of nanoporous carbons: Kinetics and equilibrium studies in the removal of atrazine.

Nanoporous carbons have been prepared from mangosteen peels-derived chars by physical activation under CO2 flow as a function of temperature. As an example of circular bioeconomy, these sustainable adsorbents were used to remove atrazine, a common pesticide from the agroindustry. Several adsorption models such as Langmuir (two parameter), Sips and Redlich-Peterson (three parameters) were applied to verify the influence of carbon's properties on the uptake of atrazine. Additional kinetic models (pseudo-first order, pseudo-second order and Avrami's) allowed to establish that a mixture of physisorption and chemisorption describes the interaction between the nanoporous carbons and atrazine. As a general fact, an important diffusion of atrazine from the bulk of solution to the surface of carbons was observed. All samples were able to remove atrazine, but the highest uptake was found in the carbon with the highest contribution of micropores to the total pore of volume and with the lowest content of basic surface groups. Several correlations between the kinetic and equilibrium parameters for the atrazine adsorption were found as a function of the textural properties and surface chemistry. Based on the kinetics and equilibrium parameters, the present work proposes a mechanism for the atrazine adsorption on nanoporous carbons contributing to the understanding of the interactions between pollutant molecules and the surface functional groups on nanoporous carbons in the liquid-solid interface.