Influence of sumanene modifications with boron and nitrogen atoms to its hydrogen adsorption properties

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dc.citation.epage2870
dc.citation.spage2859
dc.citation.volume18
dc.contributor.authorArmaković, Stevan
dc.contributor.authorArmaković, Sanja J.
dc.contributor.authorPelemiš, Svetlana
dc.contributor.authorMirjanić, Dragoljub
dc.date.accessioned2023-08-31T07:54:02Z
dc.date.available2023-08-31T07:54:02Z
dc.date.issued2016
dc.description.abstractWe have investigated the influence of the sumanene modifications to the adsorption properties towards hydrogen molecule. Benzylic positions of sumanene were substituted with boron and nitrogen atoms, which changed its hydrogen storage properties. H2 binding energies have been calculated with LMP2, DFT and DFT-D3 approaches with several exchange-correlation functionals and the results indicate physisorption mechanism. The physisorption was confirmed by fragment analysis and a special attention was paid to the noncovalent interactions. All non-covalent interactions, based on reduced density gradient surfaces, have been identified and calculated, for better understand of adsorption mechanism. Also the significance of charge separation by inducing boron and nitrogen atoms was emphasized and a special attention was paid to the z-component of dipole moment of sumanene derivatives.
dc.identifier.doi10.1039/C5CP04497A
dc.identifier.urihttps://vaseljena.ues.rs.ba/handle/123456789/626
dc.language.isoen
dc.publisherRoyal Society of Chemistry, United Kingdom
dc.sourcePhysical Chemistry Chemical Physics
dc.subjectSumanene, Hydrogen adsorption, Physisorption, Reduced density gradient (RDG), Non-covalent interactions, Fragment analysis
dc.titleInfluence of sumanene modifications with boron and nitrogen atoms to its hydrogen adsorption properties
dc.typeArticle
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