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dc.contributor.authorPraus, Petr
dc.contributor.authorSvoboda, Ladislav
dc.contributor.authorTokarský, Jonáš
dc.contributor.authorHospodková, Alice
dc.contributor.authorKlemm, Volker
dc.date.accessioned2014-03-03T09:31:12Z
dc.date.available2014-03-03T09:31:12Z
dc.date.issued2014
dc.identifier.citationApplied Surface Science. 2014, vol. 292, p. 813-822.cs
dc.identifier.issn0169-4332
dc.identifier.urihttp://hdl.handle.net/10084/101740
dc.description.abstractCore/shell CdS/ZnS nanoparticles were modelled in the Material Studio environment and synthesized by one-pot procedure. The core CdS radius size and thickness of the ZnS shell composed of 1–3 ZnS monolayers were predicted from the molecular models. From UV–vis absorption spectra of the CdS/ZnS colloid dispersions transition energies of CdS and ZnS nanostructures were calculated. They indicated penetration of electrons and holes from the CdS core into the ZnS shell and relaxation strain in the ZnS shell structure. The transitions energies were used for calculation of the CdS core radius by the Schrödinger equation. Both the relaxation strain in ZnS shells and the size of the CdS core radius were predicted by the molecular modelling. The ZnS shell thickness and a degree of the CdS core coverage were characterized by the photocatalytic decomposition of Methylene Blue (MB) using CdS/ZnS nanoparticles as photocatalysts. The observed kinetic constants of the MB photodecomposition (kobs) were evaluated and a relationship between kobs and the ZnS shell thickness was derived. Regression results revealed that 86% of the CdS core surface was covered with ZnS and the average thickness of ZnS shell was about 12% higher than that predicted by molecular modelling.cs
dc.language.isoencs
dc.publisherElseviercs
dc.relation.ispartofseriesApplied Surface Sciencecs
dc.relation.urihttp://dx.doi.org/10.1016/j.apsusc.2013.12.055cs
dc.rightsCopyright © 2013 Elsevier B.V. All rights reserved.cs
dc.subjectcore/shell nanoparticlescs
dc.subjectCdS/ZnScs
dc.subjectmolecular modellingcs
dc.subjectelectron tunnellingcs
dc.subjectphotocatalysiscs
dc.titleCore/shell CdS/ZnS nanoparticles: Molecular modelling and characterization by photocatalytic decomposition of Methylene Bluecs
dc.typearticlecs
dc.identifier.doi10.1016/j.apsusc.2013.12.055
dc.type.statusPeer-reviewedcs
dc.description.sourceWeb of Sciencecs
dc.description.volume292cs
dc.description.lastpage822cs
dc.description.firstpage813cs
dc.identifier.wos000330208500113


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