Outstanding methane gravimetric working capacity of computationally designed rhr-MOFs

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Type
Article
Authors
Suetin, Mikhail cc
Peskov, Maxim cc
Schwingenschlögl, Udo cc
KAUST Department
Advanced Membranes and Porous Materials Research Center
Computational Physics and Materials Science (CPMS)
Material Science and Engineering Program
Physical Science and Engineering (PSE) Division
Date
2019-07-29
Online Publication Date
2019-07-29
Print Publication Date
2019-12
Embargo End Date
2021-07-29
Permanent link to this record
http://hdl.handle.net/10754/656825

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Abstract
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.
Citation
Suyetin, 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
Sponsors
The research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST).
Publisher
Elsevier BV
Journal
Microporous and Mesoporous Materials
DOI
10.1016/j.micromeso.2019.109621
Additional Links
https://linkinghub.elsevier.com/retrieve/pii/S1387181119304780
Collections
Articles; Advanced Membranes and Porous Materials Research Center; Physical Science and Engineering (PSE) Division; Material Science and Engineering Program; Computational Physics and Materials Science (CPMS)