In silico screening and experimental study of anion-pillared metal-organic frameworks for hydrogen isotope separation

H2/D2 Separation Using UTSA-16@CAU-10-H@γ-AlOOH Composites as the Stationary Phase in Gas Chromatography via the Additive Effects of Kinetic Sieving and Chemical Affinity Quantum Sieving

“…Moreover, the difference in adsorption of D 2 and H 2 by UTSA-16 is also smaller than that of CAU-10-H. Figure S11 shows the adsorption heats of CAU-10-H and UTSA-16 for an equimolar D 2 /H 2 mixture at different temperatures. It can be seen that the adsorption heats of CAU-10-H for D 2 and H 2 were significantly different at different temperatures, and the difference in adsorption heat was larger than that of UTSA-16 at 77 K. Although the difference in the adsorption heats of H 2 and D 2 by CAU-10-H is small, this difference is higher than that of some reported materials with good hydrogen isotope separation performance based on the chemical affinity quantum sieving effect, such as SIFSIX-18-Cd (0.2 kJ/mol), FJI-Y9 (0.2 kJ/mol), and FIR-29 (0.3 kJ/mol), which also confirmed that the adsorption of D 2 by CAU-10-H was stronger than that of H 2 . Therefore, when 3.32%-CAU-10-H@γ-AlOOH was used as the stationary phase for gas chromatography, the complete separation of hydrogen isotopes can be achieved.…”

“…Deuterium is a stable isotope of hydrogen, which is not only a potential source of energy for nuclear fusion reactors but also widely used in medical and scientific experiments. , However, the abundance of deuterium is only 0.015% in nature, and the physical and chemical properties and size of the hydrogen isotopes are very similar, so the separation of D 2 from hydrogen isotopes is extremely challenging. Metal–organic framework (MOF) materials are a new type of porous materials for the separation of hydrogen isotopes in recent years. − Compared with the reported materials used in gas chromatography as stationary phase materials for the separation of hydrogen isotopes, , such as Pd–Pt alloy, zeolites, − glass microspheres, activated alumina, and carbon-based materials, the tunability of the pore structure, specific surface area, and excellent thermal stability of MOFs endow them with potential significance for hydrogen isotope separation …”

Discovery of anion‐pillared metal–organic frameworks for efficient SO2/CO2 separation via computational screening

“…Due to the time and cost limitations, it is impossible to carry out a large‐scale exploration through trial‐and‐error experiments 35,36 . In this context, high‐throughput computational screening can be handily performed to guide the experimentalists toward the right direction by predicting the performance of a large library of structures thanks to the development of computational resources and algorithms 37–39 …”

“…35,36 In this context, high-throughput computational screening can be handily performed to guide the experimentalists toward the right direction by predicting the performance of a large library of structures thanks to the development of computational resources and algorithms. [37][38][39] Herein, we performed high-throughput grand canonical Monte Carlo (GCMC) simulations to predict the SO 2 /CO 2 separation performance in an anion-pillared MOF database through using our in-house code, namely high-throughput-based complex adsorption and diffusion simulation suite (HT-CADSS). 40 The relationship between SO 2 / CO 2 separation performances and structural characteristics was established based on the simulation results.…”