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Outstanding methane giavimetric working capacity of computationally designed rhr-MOFs
Journal article   Peer reviewed

Outstanding methane giavimetric working capacity of computationally designed rhr-MOFs

Mikhail Suyetin, Maxim Peskov and Udo Schwingenschlogl
Microporous and mesoporous materials, Vol.290
01/12/2019
DOI: https://doi.org/10.1016/j.micromeso.2019.109621

Abstract

Chemistry Chemistry, Applied Chemistry, Physical Materials Science Materials Science, Multidisciplinary Nanoscience & Nanotechnology Physical Sciences Science & Technology Science & Technology - Other Topics Technology
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.

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