Matos Juan, Amézquita-Marroquín Claudia P, Lozano Johan D, Zapata-Rivera Jhon, Giraldo Liliana, Poon Po S, Moreno-Piraján Juan C
Instituto de Ciencias Aplicadas, Facultad de Ingeniería, Universidad Autónoma de Chile, Santiago 8900000, Chile.
Escuela de Ingeniería de los Recursos Naturales y del Ambiente, Facultad de Ingeniería, Universidad del Valle, Calle 13 100-00, Cali 760035, Colombia.
Molecules. 2023 Jul 7;28(13):5268. doi: 10.3390/molecules28135268.
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.
通过化学和物理活化法，以山竹果皮衍生的炭为原料制备了纳米多孔碳。由于N基团的双功能性，对阿特拉津的去除进行了研究。分析了准一级、准二级和颗粒内孔扩散动力学模型。还根据朗缪尔和弗伦德里希模型分析了吸附等温线。将所得结果与两种具有可比表面化学和孔隙率的商业活性炭进行了比较。发现具有较高碱性表面基团含量的碳具有最高的吸附量。使用表面密度通过实验评估了含氧基团在去除阿特拉津中的作用。将结果与使用周期性密度泛函理论（DFT）方法在具有不同氧基团的原始石墨烯和功能化石墨烯上理论估算的阿特拉津吸附能进行了比较。吸附能遵循实验观察到的相同趋势，即pH值越高，阿特拉津的吸附越有利。微孔在低浓度下对阿特拉津的吸附中起重要作用，但也需要存在中孔来抑制孔内质量扩散限制。本工作有助于理解基于三嗪的污染物与纳米多孔碳在液固界面上的表面官能团之间的相互作用。
