Synergetic studies on the thermochemical activation and polyaniline integration on the adsorption properties of natural coal for chlorpyrifos pesticide: steric and energetic studies.

Three types of synthetic coal-derived adsorbents were characterized as potential enhanced structurers during the removal of chlorpyrifos pesticide. The raw coal (CA) was activated into porous graphitic carbon (AC), and both CA and AC were blended with polyaniline polymers (PANI/CA and PANI/AC) forming two advanced composites. The adsorption performances of the modified structures in comparison with CA were evaluated based on both the steric and energetic parameters of the applied advanced isotherm model (the monolayer model of one energy). The uptake performances reflected higher capacities for the PANI hybridized form (235.8 mg/g (PANI/CA) and 309.75 mg/g (PANI/AC) as compared to AC (156.9 mg/g) and raw coal (135.8 mg/g). This signifies the impact of activation step and PANI blending on the surface and textural properties of coal. The steric investigation determined the saturation of the coal surface with extra active sites after the activation step (Nm = 62.05 mg/g) and the PANI integration (Nm = 113.5 mg/g and Nm = 169.7 mg/g) as compared to raw coal (Nm = 39.6 mg/g). This illustrated the reported uptake efficiencies of the modified samples, which can be attributed to the enhancement in the surface area and the incorporation of additional chemical groups. The results also reflect that each site can be loaded with 3-4 molecules of chlorpyrifos, which are arranged vertically and adsorbed by multi-molecular mechanisms. The energetic studies (< 40 kJ/mol) suggested the physical uptake of pesticide molecules by dipole bonding and hydrogen bonding processes. The thermodynamic functions donate the exothermic properties of 47reactions that occur spontaneously.