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dc.creatorBlagojević, Vladimir A.
dc.creatorLukić, Vladimir
dc.creatorBegović, Nebojša N.
dc.creatorMaričić, Aleksa
dc.creatorMinić, Dragica M.
dc.date.accessioned2017-06-10T15:45:07Z
dc.date.available2018-09-21
dc.date.issued2016
dc.identifier.issn0167-2738
dc.identifier.urihttps://dais.sanu.ac.rs/123456789/854
dc.description.abstract[Ni2(btc)(en)2]n coordination polymer exhibits a layered two-dimensional structure with weak interaction between the layers. Correlation of experimental measurements, DFT calculations and molecular simulations demonstrated that its structural features, primarily the inherent flexibility of the layered polymeric structure, lead to improved hydrogen storage performance at room temperature, due to significant enhancement in isosteric heats of hydrogen adsorption. Volumetric measurements of hydrogen adsorption at room temperature show up to 0.3 wt.% hydrogen absorbed at 303 K and 2.63 bar of hydrogen pressure, with isosteric heats of adsorption of about 12.5 kJ mol−1. Predicted performance at room temperature is 1.8 wt.% at 48 bar and 3.5 wt.% at 100 bar, better than both MOF-5 and NU-100, with calculated values of isosteric heats for adsorption of hydrogen in 8–13 kJ mol−1 range at both 77 K and 303 K. Grand canonical Monte Carlo calculations show that this material, at 77 K, exhibits gravimetric hydrogen densities of more than 10 wt.% (up to 8.3 wt.% excess) with the corresponding volumetric density of at least 66 gL−1, which is comparable to MOF-5, but achieved with considerably smaller surface area of about 2500 m2 g−1. This study shows that layered two-dimensional MOFs could be a step towards MOF systems with significantly higher isosteric heats of adsorption, which could provide better room temperature hydrogen storage capabilities.en
dc.format(2016) -
dc.languageen
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172057/RS//
dc.rightsembargoedAccess
dc.rights.urihttps://creativecommons.org/licenses/by-nc-nd/4.0/
dc.sourceInternational Journal of Hydrogen Energy
dc.subjectmetal-organic frameworks
dc.subjecthydrogen storage
dc.subjectmolecular simulations
dc.subjectDFT calculations
dc.subjectcoordination polymers
dc.titleHydrogen storage in a layered flexible [Ni2(btc)(en)2]n coordination polymeren
dc.typearticle
dc.rights.licenseBY-NC-ND
dcterms.abstractМаричић, Aлекса; Лукић, Владимир; Благојевић, Владимир; Беговић, Небојша Н.; Минић, Драгица;
dc.citation.spage22171
dc.citation.epage22181
dc.citation.volume41
dc.citation.issue47
dc.identifier.wos000389786500034
dc.identifier.doi10.1016/j.ijhydene.2016.08.203
dc.identifier.scopus2-s2.0-84994532944
dc.description.otherThis is the peer reviewed version of the following article: Blagojević, V.A., Lukić, V., Begović, N.N., Maričić, A.M., Minić, D.M., 2016, “Hydrogen storage in a layered flexible [Ni2(btc)(en)2]n coordination polymer”, International Journal of Hydrogen Energy, http://dx.doi.org/10.1016/j.ijhydene.2016.08.203
dc.type.versionacceptedVersion
dc.identifier.fulltexthttps://dais.sanu.ac.rs/bitstream/id/2228/10.1016-j.ijhydene.2016.08.203.pdf
dc.identifier.rcubhttps://hdl.handle.net/21.15107/rcub_dais_854


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