| dc.creator | Acelas N.Y., Flórez E. | spa |
| dc.date.accessioned | 2018-04-13T16:35:37Z | |
| dc.date.available | 2018-04-13T16:35:37Z | |
| dc.date.created | 2018 | |
| dc.identifier.issn | 9295607 | |
| dc.identifier.uri | http://hdl.handle.net/11407/4578 | |
| dc.description.abstract | In 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 Nature | eng |
| dc.language.iso | eng | |
| dc.publisher | Springer New York LLC | spa |
| dc.relation.isversionof | https://www.scopus.com/inward/record.uri?eid=2-s2.0-85042215462&doi=10.1007%2fs10450-018-9939-0&partnerID=40&md5=e9a9cbf06ec6ffb33f5b11f6f2311735 | spa |
| dc.source | Scopus | spa |
| dc.title | Chloride adsorption on Fe- and Al-(hydr)oxide: estimation of Gibbs free energies | spa |
| dc.type | Article in Press | eng |
| dc.rights.accessrights | info:eu-repo/semantics/restrictedAccess | |
| dc.contributor.affiliation | Grupo de Investigación Mat&mpac, Facultad de Ciencias Básicas, Universidad de Medellín, Medellín, Colombia | spa |
| dc.identifier.doi | 10.1007/s10450-018-9939-0 | |
| dc.subject.keyword | Adsorption; Al-(hydr)oxide; Bidentate complex; Chloride; Fe-(hydr)oxide; Gibbs free energy; H-bonded complex; Monodentate complex | eng |
| dc.subject.keyword | Adsorption; 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 compounds | eng |
| dc.publisher.faculty | Facultad de Ciencias Básicas | spa |
| dc.abstract | In 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 Nature | eng |
| dc.creator.affiliation | Acelas, 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, Colombia | spa |
| dc.relation.ispartofes | Adsorption | spa |
| dc.type.version | info:eu-repo/semantics/publishedVersion | |
| dc.type.driver | info:eu-repo/semantics/article | |
