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Methane adsorption in metal-organic frameworks containing nanographene linkers: a computational study

Bichoutskaia, E.; Suyetin, M.; Bound, M.; Yong, Yan; Schr�der, Martin

Methane adsorption in metal-organic frameworks containing nanographene linkers: a computational study Thumbnail


Authors

E. Bichoutskaia

M. Suyetin

M. Bound

Yan Yong

Martin Schr�der



Abstract

Metal-organic framework (MOF) materials are known to be amenable to expansion through elongation of the parent organic linker. For a family of model (3,24)-connected
MOFs with the rht topology, in which the central part of organic linker comprises a hexabenzocoronene unit, the effect of the linker type and length on their structural and gas adsorption properties is studied computationally. The obtained results compare favourably with known MOF materials of similar structure and topology. We find that the presence of a flat nanographene-like central core increases the geometric surface area of the frameworks, sustains additional benzene rings, promotes linker elongation and the efficient occupation of the void space by guest molecules. This provides a viable linker modification method with potential for enhancement of uptake for methane and other gas molecules.

Citation

Bichoutskaia, E., Suyetin, M., Bound, M., Yong, Y., & Schröder, M. (2014). Methane adsorption in metal-organic frameworks containing nanographene linkers: a computational study. Journal of Physical Chemistry C, 118(29), https://doi.org/10.1021/jp503210h

Journal Article Type Article
Publication Date Jul 15, 2014
Deposit Date Aug 26, 2015
Publicly Available Date Aug 26, 2015
Journal Journal of Physical Chemistry C
Print ISSN 1932-7447
Electronic ISSN 1932-7455
Publisher American Chemical Society
Peer Reviewed Peer Reviewed
Volume 118
Issue 29
DOI https://doi.org/10.1021/jp503210h
Keywords metal-organic frameworks; grand canonical Monte Carlo simulations; methane storage; hexabenzocoronene
Public URL https://nottingham-repository.worktribe.com/output/732490
Publisher URL http://pubs.acs.org/doi/abs/10.1021/jp503210h

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