TY - JOUR
T1 - Outstanding methane gravimetric working capacity of computationally designed rhr-MOFs
AU - Suetin, Mikhail
AU - Peskov, Maxim
AU - Schwingenschlögl, Udo
N1 - KAUST Repository Item: Exported on 2020-10-01
Acknowledgements: The research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST).
PY - 2019/7/29
Y1 - 2019/7/29
N2 - 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.
AB - 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.
UR - http://hdl.handle.net/10754/656825
UR - https://linkinghub.elsevier.com/retrieve/pii/S1387181119304780
UR - http://www.scopus.com/inward/record.url?scp=85071491995&partnerID=8YFLogxK
U2 - 10.1016/j.micromeso.2019.109621
DO - 10.1016/j.micromeso.2019.109621
M3 - Article
SN - 1387-1811
VL - 290
SP - 109621
JO - Microporous and Mesoporous Materials
JF - Microporous and Mesoporous Materials
ER -