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

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

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