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Open carbon frameworks - a search for optimal geometry for hydrogen storage

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dc.contributor.author Kuchta, Bogdan
dc.contributor.author Firlej, Lucyna
dc.contributor.author Ali, Mohammadhosseini
dc.contributor.author Beckner, Matthew
dc.contributor.author Romanos, Jimmy
dc.contributor.author Pfeifer, Peter
dc.date.accessioned 2019-10-10T12:28:11Z
dc.date.available 2019-10-10T12:28:11Z
dc.date.copyright 2013 en_US
dc.identifier.issn 0948-5023 en_US
dc.identifier.uri http://hdl.handle.net/10725/11415
dc.description.abstract Properties of a new class of hypothetical high-surface-area porous carbons (open carbon frameworks) have been discussed. The limits of hydrogen adsorption in these carbon porous structures have been analyzed in terms of competition between increasing surface accessible for adsorption and the lowering energy of adsorption. From an analysis of an analytical model and simulations of adsorption the physical limits of hydrogen adsorption have been defined: (i) higher storage capacities in slit-shaped pores can be obtained by fragmentation/truncation of graphene sheets into nano-metric elements which creates surface areas in excess of 2600 m2/g, the surface area for infinite graphene sheets; (ii) the positive influence of increasing surface area is compensated by the decreasing energy of adsorption in the carbon scaffolds of nano-metric sizes; (iii) for open carbon frameworks (OCF) built from coronene and benzene molecules with surface areas 6500 m2 g-1, we find an impressive excess adsorption of 75–110 g H2/kg C at 77 K, and high storage capacity of 110–150 g H2/kg C at 77 K and 100 bar; (iv) the new OCF, if synthesized and optimized, could lead to required hydrogen storage capacity for mobile applications. en_US
dc.language.iso en en_US
dc.title Open carbon frameworks - a search for optimal geometry for hydrogen storage en_US
dc.type Article en_US
dc.description.version Published en_US
dc.author.school SAS en_US
dc.author.idnumber 201306300 en_US
dc.author.department Natural Sciences en_US
dc.description.embargo N/A en_US
dc.relation.journal Journal of Molecular Modeling en_US
dc.journal.volume 19 en_US
dc.journal.issue 10 en_US
dc.article.pages 4079-4087 en_US
dc.keywords Hydrogen adsorption en_US
dc.keywords Monte Carlo simulations en_US
dc.keywords Porous carbons en_US
dc.identifier.doi https://doi.org/10.1007/s00894-012-1700-0 en_US
dc.identifier.ctation Kuchta, B., Firlej, L., Mohammadhosseini, A., Beckner, M., Romanos, J., & Pfeifer, P. (2013). Open carbon frameworks-a search for optimal geometry for hydrogen storage. Journal of molecular modeling, 19(10), 4079-4087. en_US
dc.author.email jimmy.romanos@lau.edu.lb en_US
dc.identifier.tou http://libraries.lau.edu.lb/research/laur/terms-of-use/articles.php en_US
dc.identifier.url https://link.springer.com/article/10.1007/s00894-012-1700-0 en_US
dc.orcid.id https://orcid.org/0000-0002-5408-1657 en_US
dc.author.affiliation Lebanese American University en_US


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