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dc.contributor.authorAbdelsalam, H.
dc.contributor.authorYounis, W.O.
dc.contributor.authorSaroka, Vasil
dc.contributor.authorTeleb, N.
dc.contributor.authorYunoki, S.
dc.contributor.authorZhang, Q.
dc.date.accessioned2020-01-14T11:29:46Z
dc.date.available2020-01-14T11:29:46Z
dc.date.created2020-01-08T11:35:01Z
dc.date.issued2020
dc.identifier.issn1463-9076
dc.identifier.urihttp://hdl.handle.net/11250/2636161
dc.description.abstractThe electronic and adsorption properties of chemically modified square hexagonal boron nitride quantum dots are investigated using density functional theory calculations. The free energy and frequency calculations show that all the boron nitride flakes are stable before/after modification and metal adsorption. Edge modification significantly enhances the stability and interactivity of the flake. For instance, the free energy of binding decreases from -6.5 eV in hydrogenated flake to -7.1 eV in pristine one and dipole moment increases from 4.5 D to 54.9 D, respectively. A wide spectrum of band gaps can also be achieved, where the band gap can be smoothly varied from ~ 6 eV in edge fluorinated flakes to 0.2 in sulfureted ones. Six hydrated metals, Cd, Co, Cr, Cu, Fe, and Zn, are considered for adsorption by the flakes. The transition metals are highly selected by the flakes while heavy metals are weakly adsorbed. All hydrated metals are physically adsorbed by the edge and surface of hydrogenated flakes except Cu which is chemically adsorbed. Chemical groups or elements attached to the flake strongly enhance the adsorption strength; the adsorption energy of hydrated Cr on surface increases from 0.6 eV to 8.6 eV after attaching two COOH groups to the surface. Hydrogen evolution has also been observed through the adsorption process. The calculated low overpotential for the oxygen evolution reaction (0.52 V) and hydrogen adsorption strength (0.11 eV) for the hydrogen evolution reaction indicate that boron nitride quantum dots are not only potential candidates for the removal of different metals from wastewater but also for efficient water splitting.nb_NO
dc.language.isoengnb_NO
dc.publisherRoyal Society of Chemistrynb_NO
dc.relation.urihttps://doi.org/10.1039/C9CP06823F
dc.titleInteraction of hydrated metals with chemically modified hexagonal boron nitride quantum dots: wastewater treatment and water splittingnb_NO
dc.typeJournal articlenb_NO
dc.typePeer reviewednb_NO
dc.description.versionacceptedVersionnb_NO
dc.source.volume19nb_NO
dc.source.journalPhysical Chemistry, Chemical Physics - PCCPnb_NO
dc.identifier.doi10.1039/C9CP06823F
dc.identifier.cristin1768431
dc.relation.projectNorges forskningsråd: 262633nb_NO
dc.relation.projectEC/H2020/644076nb_NO
dc.description.localcode© 2020. This is the authors' accepted and refereed manuscript to the article. Locked until 7.1.2021 due to copyright restrictions. The final authenticated version is available online at: http://dx.doi.org/10.1039/C9CP06823Fnb_NO
cristin.unitcode194,66,20,0
cristin.unitnameInstitutt for fysikk
cristin.ispublishedfalse
cristin.fulltextpostprint
cristin.qualitycode2


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