Computational study on the effect of steric hindrance in functionalised Zr-based metal-organic frameworks on hydrocarbon storage and separation

Light hydrocarbon gases, such as methane, ethane, propane, ethylene, and propene, are commonly used in manufacturing processes raw material or energy fuel. Traditionally, these gases mainly separated by cryogenic distillation, which requires massive amounts of because high-pressure low-temperature operating conditions. Many studies have shown that metal–organic frameworks (MOFs) potential materials for gas storage separation their unique properties, high surface area, nontoxicity, large capacity. UiO-66 its modified considered ideal candidates attracted increased attention since they can be easily synthesized thermally chemically stable. In this study, we grand canonical Monte Carlo (GCMC) to simulate understand the adsorption behaviour variants, including UiO-66-NO2, UiO-66-NH2, UiO-66-Br, UiO-66-(CH3)2, pure light binary mixtures. The isotherm site distribution analysed discussed identify best candidate separation. It is found form UiO-66-NH2 has good selectivity, potential, working capacity compared UiO-66. Further insight into favourable positions discussed.