Experimental and theoretical calculation investigation on effective adsorption of lead(II) onto poly(aniline-co-pyrrole) nanospheres

In the present study, poly (aniline-co-pyrrole) nano-sphere (PACPNS) was synthesized by micro-emulsion polymerization technique. The PACPNS was examined as a strong absorbent for lead(II) removal from aqueous media. The FTIR spectroscopy, TGA and XRD characterization were used for confirmation of construction, phase identification and thermal stability of PACPNS, respectively. FESEM images of the PACPNS showed a nanosphere structure with diameter similar to 90 nm. The experimental data revealed that the sorption isotherm of lead(II) onto the PACPNS was in well agreement with Langmuir equation. The Lagergren pseudo-second order equation was in well agreement with adsorption data of kinetic for lead(II). According to results, the maximum adsorption capacity (Q(max)) of lead(II) was determined 119.02 mg/g, under optimized conditions. The thermodynamic data implied that the adsorption procedure of lead(II) was feasible, endothermic and spontaneous in nature. Also, the adsorption of lead(II) onto the PACPNS was investigated using molecular dynamics simulation (MDS) by DL-poly software. According to experimental and theoretical data a probable mechanism for sorption of lead(II) was proposed where electrostatic interfaces controlled the lead(II) adsorption. (C) 2019 Elsevier B.V. All rights reserved.