Functional group modified 1D interpenetrated metal-organic frameworks on perfluorooctanoic acid adsorption: Experimental and theoretical calculation study

Functional groups modified metal-organic frameworks (MOFs) was synthesized via a pre-tailor method and served as an adsorbent for perfluorooctanoic acid (PFOA) removal. The material was characterized using Fourier transform infrared spectroscopy , scanning electron microscopy, X-ray diffraction and N 2 sorption-desorption. Monte Carlo simulation and molecular dynamics are derived to predict the possible molecular packing and adsorption mechanism. The Hirshfeld surface with reduced density gradient analysis demonstrates that PFOA is adsorbed on MOF-X mainly affected by van der Waals interactions and steric effects. Adsorption kinetics and isotherms were investigated on the basis of a static experiment. The pseudo-second-order kinetic model and Langmuir isotherm were fitted well to characterize adsorption process. Hereinto, amino-modified MOFs reached the highest adsorption efficiency and the maximum capacity was 185.6 mg/g. Combing the experimental data with theoretical simulation, results indicated that functional group modification is an effective approach to alter the crystal structure and then affect the adsorptive properties of MOFs. • Functional group modified 1D interpenetrated MOFs was designed and fabricated though a pre-tailor method. • MOF-X achieved chemical stability and served as an excellent adsorbent for adsorption of perand polyfluoroalkyl substances (PFAs) from water. • Monte Carlo simulation and molecular dynamics are derived to predict the possible molecular packing. • Experimental data combined with theoretical calculation were used to investigate the adsorption mechanism.