Computational Design and Templated Synthesis of Porous Polyether Frameworks with N and O Adsorption Sites for Efficiently Chelating Heavy Metal Ions

Based on theoretical calculations, ether-linked porous organic framework poly (bisphenol A-alt-1,3,5-triazine) materials (POFBMs) were synthesized by a William ether reaction of 2,4,6-trichloro-1,3,5-triazine with bisphenol A for chelating heavy metal ions via N atoms at imine groups and O atoms at ether groups. Na2SO4, K2CO3, and polystyrene were employed as templates for preparing the porous organic framework POFBM-2 with a variety of pores. Experimental results show that POFBM-2 has a large specific surface area. It may quickly adsorb heavy metal ions within 29 min; moreover, POFBM exhibits a large distribution coefficient, large adsorption energies (−81.75 to −98.00 kJ/mol), high removal rates, and large adsorption capacities (39.78–173.31 mg/g) for Pb2+, Cu2+, Cd2+, Ni2+, and Cr3+ ions. Based on theoretical calculation and FT-IR spectra, the adsorption mechanism was suggested. Heavy metal ions easily accessed pore canals in POFBM and were chelated by N and O atoms to form stable complexes. This paper suggests a useful method for the design and synthesis of N- and O-containing porous organic frameworks for the fast and efficient removal of heavy ions from wastewater.