Outstanding methane gravimetric working capacity of computationally designed rhr-MOFs
Name:
paper.pdf
Size:
984.0Kb
Format:
PDF
Description:
Accepted Manuscript
Embargo End Date:
2021-07-29
Type
ArticleKAUST Department
Advanced Membranes and Porous Materials Research CenterComputational Physics and Materials Science (CPMS)
Material Science and Engineering Program
Physical Science and Engineering (PSE) Division
Date
2019-07-29Online Publication Date
2019-07-29Print Publication Date
2019-12Embargo End Date
2021-07-29Permanent link to this record
http://hdl.handle.net/10754/656825
Metadata
Show full item recordAbstract
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.2019.109621Sponsors
The research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST).Publisher
Elsevier BVAdditional Links
https://linkinghub.elsevier.com/retrieve/pii/S1387181119304780ae974a485f413a2113503eed53cd6c53
10.1016/j.micromeso.2019.109621