Outstanding methane gravimetric working capacity of computationally designed rhr-MOFs
KAUST DepartmentAdvanced Membranes and Porous Materials Research Center
Computational Physics and Materials Science (CPMS)
Material Science and Engineering Program
Physical Science and Engineering (PSE) Division
Online Publication Date2019-07-29
Print Publication Date2019-12
Embargo End Date2021-07-29
Permanent link to this recordhttp://hdl.handle.net/10754/656825
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AbstractA 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.
CitationSuyetin, M., Peskov, M. V., & Schwingenschlögl, U. (2019). Outstanding methane gravimetric working capacity of computationally designed rhr-MOFs. Microporous and Mesoporous Materials, 290, 109621. doi:10.1016/j.micromeso.2019.109621
SponsorsThe research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST).