Comparative effect of mesoporous carbon doping on the adsorption of pharmaceutical drugs in water: Theoretical calculations and mechanism study

In this study, mesoporous doped-carbons were synthesized from sucrose, a natural source, boric acid and cyanamide as precursors, generating B- or N-doped carbon. These materials were characterized by FTIR, XRD, TGA, Raman, SEM, TEM, BET, and XPS, confirming the preparation of a tridimensional doped porous structure. B-MPC and N-MPC showed a high surface specific area above 1000 m2/g. The effect of B and N doping on mesoporous carbon was evaluated on the adsorption of emerging pollutants from water. Diclofenac sodium and paracetamol were used in adsorption assays, reaching removal capacities of 78 and 101 mg.g-1, respectively. Kinetic and isothermal studies indicate the chemical nature of adsorption controlled by external and intraparticle diffusion and multilayer formation due to strong adsorbent/adsorbate interactions. DFT-based calculations and adsorption assays infer that the main attractive forces are hydrogen bonds and Lewis acid-base interactions.