Zn Metal–Organic Framework with High Stability and Sorption Selectivity for CO₂

By the employment of 5-amino-1H-tetrazole and pyromellitic acid ligands to assemble with Zn2+ ions, a three-dimensional3,4-connect fry network {[Zn2(HATZ)(ATZ)2(PMA)0.5]·(H2O)5}n (GUPT-1, HATZ = 5-amino-1H-tetrazole, H4PMA acid) was isolated in hydrothermal reaction, which features high stability exhibits adsorption selectivity CO2/N2 (118) under ambient conditions 1 bar. Moreover, grand canonical Monte Carlo (GCMC) simulation dispersion-corrected density functional theory (DFT-D) calculations reveal two types binding sites: first, electrostatic interactions between CO2 molecules ?NH2 groups exposed inside channels and, second, C···O C atoms O ligands. Furthermore, static energy on GUPT-1 calculated by DFT-D-simulated results 38.49 kJ·mol–1, corresponded experimental enthalpy (Qst) be 37.01 kJ·mol–1.