Grand Canonical Monte Carlo simulations of the hydrogen and methane storage capacities of JLU-MOF120 and JLU-MOF121.

New materials that can efficiently store hydrogen and methane at high gravimetric and volumetric densities are crucial for the widespread adoption of hydrogen vehicles as an eco-friendly alternative to fossil-fueled vehicles. Metal-Organic Frameworks (MOFs) have emerged as promising candidates to meet the Department of Energy (DOE) targets for both hydrogen and methane storage. Performing Grand Canonical Monte Carlo (GCMC) simulations, the usable hydrogen and methane gravimetric and volumetric storage capacities of two recently synthesized Jilin University (JLU) MOFs have been investigated. These capacities have been compared to those of other specifically selected MOFs with similar metal compositions, with other MOF from the JLU family, as well as classical and well-established MOFs like IRMOF-15 and IRMOF-20 (IRMOF: Isoreticular Metal-Organic Framework). The two newly synthesized JLU MOFs have exhibited high usable gravimetric and volumetric storage capacities for both hydrogen and methane, at room temperature and moderate pressures ranging from 25 to 35 MPa. These capacities are comparable to or even higher than those of classical MOFs and selected MOFs with similar metal compositions. • Hydrogen storage capacities of two JLU MOFs. • Methane storage capacities of two JLU MOFs. • Storage capacities comparable to capacities of best classical MOFs. • Storage capacities comparable to capacities of best In-Bi-P-Sb-Al-based MOFs. [ABSTRACT FROM AUTHOR]