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

Bichoutskaia, E. and Suyetin, M. and Bound, M. and Yong, Yan and Schröder, Martin (2014) Methane adsorption in metal-organic frameworks containing nanographene linkers: a computational study. Journal of Physical Chemistry C, 118 (29). pp. 15573-15580. ISSN 1932-7455

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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.

Item Type: Article
Keywords: metal-organic frameworks; grand canonical Monte Carlo simulations; methane storage; hexabenzocoronene
Schools/Departments: University of Nottingham, UK > Faculty of Science > School of Chemistry
Identification Number: https://doi.org/10.1021/jp503210h
Depositing User: Schroder, Martin
Date Deposited: 26 Aug 2015 11:37
Last Modified: 08 Dec 2016 19:47
URI: http://eprints.nottingham.ac.uk/id/eprint/29688

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