The Effects of Surface Functional Groups and Pore Sizes for 2,4-Dichlorophenoxyacetic Acid Adsorption on Activated Carbon by GCMC Simulation

In this paper, functionalization of the structure on activated carbon was performed to investigate the effect of structure on the adsorption behavior of 2,4-dichlorophenoxyacetic acid (2,4-D) by Grand Canonical Monte Carlo method. Different pore simulation structures of activated carbon were introduced with BIOVIA material studio software to include a diverse set of functional groups, including elements S, P, N, O, and H. The results show that the 4 nm model has the maximum adsorption capacity, with the -C=O group reaching the largest adsorption capacity of 5.61 mmol/cm3. The adsorption behavior of 2,4-D in the carbon framework structure of activated carbon has been clarified by calculating both the isosteric heat parameters and binding capacity for adsorbate – adsorbent. The results of the study show that the functionalization of the activated carbon surface leads to a new direction in the synthesis of capillary materials for the application for removal of pollu