Fabrication of thermoresponsive metal-organic nanotube sponge and its application on the adsorption of endocrine-disrupting compounds and pharmaceuticals/personal care products: Experiment and molecular simulation study

Thermoresponsive metal-organic nanotube modified (MONT-pNIPAM, pNIPAM = poly N-isopropylacrylamide) sponge was synthesized using the dip-coating method and served as an adsorbent for endocrine-disrupting compounds (EDCs) and pharmaceuticals/personal care products (PPCPs) removal. The material was characterized using Fourier transform infrared spectroscopy, scanning electron microscopy, X-ray diffraction, and N-2 sorption-desorption. Nonlinear regression-based equations were derived to optimize pH and ionic strength during process. Though thermoresponsive polymer phase transition between dissolve and aggregate, realizing the adsorption tunnel "ON-OFF" under the temperature control. Adsorption kinetics and isotherms were investigated on the basis of a static experiment. The pseudo-second-order kinetic model and the Langmuir isotherm were fitted well to characterize adsorption. At an initial concentration of 50 mg L-1, maximum adsorption capacity were 128 mg/g, 184 mg/g and partition coefficient were 1.09 mg g(-1) mu M-1, 1.13 mg g(-1) mu M-1 for dibutyl phthalate (DBP) and parachlorometaxylenol (PCMX), respectively. The density-functional theory (DFT) was applied to calculate the interaction energy and investigate the possible mechanism. Combining the experimental data with theoretical calculation, results demonstrated that the MONT-pNIPAM sponge was a highly efficient adsorbent material that was suitable for the removal of EDCs/PPCPs from water. (C) 2021 Elsevier Ltd. All rights reserved.