Methane adsorption in metal-organic frameworks containing nanographene linkers: a computational study
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...
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| Format: | Article |
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American Chemical Society
2014
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| Online Access: | https://eprints.nottingham.ac.uk/29688/ |
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| author | Bichoutskaia, E. Suyetin, M. Bound, M. Yong, Yan Schröder, Martin |
| author_facet | Bichoutskaia, E. Suyetin, M. Bound, M. Yong, Yan Schröder, Martin |
| author_sort | Bichoutskaia, E. |
| building | Nottingham Research Data Repository |
| collection | Online Access |
| description | 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. |
| first_indexed | 2025-11-14T19:06:33Z |
| format | Article |
| id | nottingham-29688 |
| institution | University of Nottingham Malaysia Campus |
| institution_category | Local University |
| last_indexed | 2025-11-14T19:06:33Z |
| publishDate | 2014 |
| publisher | American Chemical Society |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | nottingham-296882020-05-04T16:51:02Z https://eprints.nottingham.ac.uk/29688/ Methane adsorption in metal-organic frameworks containing nanographene linkers: a computational study Bichoutskaia, E. Suyetin, M. Bound, M. Yong, Yan Schröder, Martin 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. American Chemical Society 2014-07-15 Article PeerReviewed Bichoutskaia, E., Suyetin, M., Bound, M., 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 metal-organic frameworks; grand canonical Monte Carlo simulations; methane storage; hexabenzocoronene http://pubs.acs.org/doi/abs/10.1021/jp503210h doi:10.1021/jp503210h doi:10.1021/jp503210h |
| spellingShingle | metal-organic frameworks; grand canonical Monte Carlo simulations; methane storage; hexabenzocoronene Bichoutskaia, E. Suyetin, M. Bound, M. Yong, Yan Schröder, Martin Methane adsorption in metal-organic frameworks containing nanographene linkers: a computational study |
| title | Methane adsorption in metal-organic frameworks containing
nanographene linkers: a computational study |
| title_full | Methane adsorption in metal-organic frameworks containing
nanographene linkers: a computational study |
| title_fullStr | Methane adsorption in metal-organic frameworks containing
nanographene linkers: a computational study |
| title_full_unstemmed | Methane adsorption in metal-organic frameworks containing
nanographene linkers: a computational study |
| title_short | Methane adsorption in metal-organic frameworks containing
nanographene linkers: a computational study |
| title_sort | methane adsorption in metal-organic frameworks containing
nanographene linkers: a computational study |
| topic | metal-organic frameworks; grand canonical Monte Carlo simulations; methane storage; hexabenzocoronene |
| url | https://eprints.nottingham.ac.uk/29688/ https://eprints.nottingham.ac.uk/29688/ https://eprints.nottingham.ac.uk/29688/ |