Adsorption of Vitamin B12 on Sugarcane-Derived Activated Carbon: Fractal Isotherm and Kinetics Modelling, Electrochemistry and Molecular Modelling Studies

In the present work, the adsorption of vitamin B12 (VB12) on sugarcane-derived activated carbon (AC) was investigated with the purpose of developing a hybrid material able to degrade highly toxic and recalcitrant chlordecone (CLD) for remediating the severe environmental issue of pesticide pollution of water and soil. The AC used is made from locally accessible sugarcane bagasse. The experimental kinetic and isothermic data of VB12 adsorption on AC were modeled using multiple models, including Pseudo-Order 1 (Lagergren), Pseudo-Order 2, Elovich, and Brouers-Sotolongo models for the kinetics. The isotherms models used were Langmuir, Freundlich, Hill-Sips, Brouers-Sotolongo (BS), Brouers-Gaspard (BG), General Brouers-Sotolongo (GBS), and Redlich-Peterson (RP) models. The results showed that the BG model is the most suitable to satisfactorily describe the adsorption of VB12 on the studied AC, involving a heterogeneous adsorption mechanism onto a heterogeneous surface and providing the maximum adsorption capacity, a convenient tool to estimate the saturation level of adsorbate (i.e., chlordecone (CLD)) onto the adsorbent (AC). Voltammetric studies confirm the interaction between VB12 and the AC. Finally, molecular modeling is used to provide atomic insights showing the entrapment of VB12 inside the porous system to form a new hybrid material. The calculations provide the conformations with the best binding energy in the GaudiMM environment.