Outstanding methane gravimetric working capacity of computationally designed rhr-MOFs

A multi-scale approach is employed to design metal-organic frameworks (MOFs). The methane sorption properties are studied by grand canonical Monte Carlo simulations to reveal the structure-property relationship with respect to the methane total uptake and working capacity at different temperatures and pressures. We identify rhr-MOFs with outstanding gravimetric working capacity. For example, the BBB MOF (largest studied pore size) achieves a value of 60.7 wt% at 298 K and 5–65 bar. [Display omitted] •A family of metal-organic frameworks with rhr topology is designed.•The structure-property relationship is analyzed.•The proposed family outperforms the existing MOFs with respect to the methane total uptake and working capacity.