Abstract
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
