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dc.creatorAcelas N.Y., Flórez E.spa
dc.date.accessioned2018-04-13T16:35:37Z
dc.date.available2018-04-13T16:35:37Z
dc.date.created2018
dc.identifier.issn9295607spa
dc.identifier.urihttp://hdl.handle.net/11407/4578
dc.description.abstractIn this study, we used chemical quantum methods to analysis the adsorption of chloride on Al and Fe-(hydr)oxide clusters. Inner and outer sphere complexes were the generating complexes during the adsorption process on variably charged Al- and Fe-(hydr)oxide clusters. For the chloride adsorption on Al-(hydr)oxide, the outer sphere complexes—H-bonded—were favored for all clusters, while the adsorption modes as inner sphere complexes—BB or MM—were not favored. It was found, that the H-bonded complex on neutral clusters was the most thermodynamically favored with an adsorption energy of − 63.4 kJ/mol. For iron clusters, thermodynamic favorability was observed for both outer (− 70.5 kJ/mol) and inner monodentate (− 65.8 kJ/mol) sphere complexes. These theoretical results indicated that the thermodynamic favorability of chloride adsorption on Fe and Al-(hydr)oxide was directly related to positive surface charge. © 2018 Springer Science+Business Media, LLC, part of Springer Natureeng
dc.language.isoengspa
dc.publisherSpringer New York LLCspa
dc.relation.isversionofhttps://www.scopus.com/inward/record.uri?eid=2-s2.0-85042215462&doi=10.1007%2fs10450-018-9939-0&partnerID=40&md5=e9a9cbf06ec6ffb33f5b11f6f2311735spa
dc.sourceScopusspa
dc.titleChloride adsorption on Fe- and Al-(hydr)oxide: estimation of Gibbs free energiesspa
dc.typeArticle in Pressspa
dc.typeinfo:eu-repo/semantics/publishedVersionspa
dc.typeinfo:eu-repo/semantics/articlespa
dc.rights.accessRightsinfo:eu-repo/semantics/restrictedAccessspa
dc.contributor.affiliationGrupo de Investigación Mat&mpac, Facultad de Ciencias Básicas, Universidad de Medellín, Medellín, Colombiaspa
dc.identifier.doi10.1007/s10450-018-9939-0spa
dc.subject.keywordAdsorption; Al-(hydr)oxide; Bidentate complex; Chloride; Fe-(hydr)oxide; Gibbs free energy; H-bonded complex; Monodentate complexeng
dc.subject.keywordAdsorption; Aluminum; Chemical analysis; Chlorine compounds; Free energy; Gibbs free energy; Hydraulic servomechanisms; Spheres; Bidentate complexes; Chloride; Chloride adsorption; H-bonded complexes; Inner sphere complexes; Monodentate complexes; Outer-sphere complexes; Positive surface charge; Aluminum compoundseng
dc.publisher.facultyFacultad de Ciencias Básicasspa
dc.abstractIn this study, we used chemical quantum methods to analysis the adsorption of chloride on Al and Fe-(hydr)oxide clusters. Inner and outer sphere complexes were the generating complexes during the adsorption process on variably charged Al- and Fe-(hydr)oxide clusters. For the chloride adsorption on Al-(hydr)oxide, the outer sphere complexes—H-bonded—were favored for all clusters, while the adsorption modes as inner sphere complexes—BB or MM—were not favored. It was found, that the H-bonded complex on neutral clusters was the most thermodynamically favored with an adsorption energy of − 63.4 kJ/mol. For iron clusters, thermodynamic favorability was observed for both outer (− 70.5 kJ/mol) and inner monodentate (− 65.8 kJ/mol) sphere complexes. These theoretical results indicated that the thermodynamic favorability of chloride adsorption on Fe and Al-(hydr)oxide was directly related to positive surface charge. © 2018 Springer Science+Business Media, LLC, part of Springer Natureeng
dc.creator.affiliationAcelas, N.Y., Grupo de Investigación Mat&mpac, Facultad de Ciencias Básicas, Universidad de Medellín, Medellín, Colombia; Flórez, E., Grupo de Investigación Mat&mpac, Facultad de Ciencias Básicas, Universidad de Medellín, Medellín, Colombiaspa
dc.relation.ispartofesAdsorptionspa


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