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Density functional theory studies of the adsorption of Cr (VI) on Fe-(hydr) oxide: Gibbs free energies and pH effect

dc.creatorAcelas N.Y.
dc.creatorFlórez E.
dc.date2019
dc.date.accessioned2020-04-29T14:54:03Z
dc.date.available2020-04-29T14:54:03Z
dc.identifier.issn17426588
dc.identifier.urihttp://hdl.handle.net/11407/5795
dc.descriptionAdsorption of chromium (VI) on iron oxides is a potential removal method from industrial wastewater. Cr (VI) is a toxic specie for human health due to its easy mobility in the environment. Currently, US EPA drinking water standards establish a maximum Cr level of 100 ?g/L. Since the adsorption process occurs in the solid/liquid interface, pH is one of the main factors that affect this process and it is a very important parameter to study. Understanding the adsorption process and the molecular geometries of complexes, is essential to predict the environmental transport of Cr (VI) and to develop appropriate models for the remediation of Cr (VI). Therefore, in this work, we describe the adsorption of Cr (VI) onto Fe-hydr (oxides) through computational methods. A complete characterization of the adsorbed surface complexes was performed, and three different pH conditions were simulated (acidic, intermediate and basic). It was found that, the thermodynamic favourability of the different adsorbed complexes was directly related to the pH. Bidentate complex (BB) was the most thermodynamically favourable complex with an adsorption energy of -143.3 kJ/mol under acidic pH conditions. © Published under licence by IOP Publishing Ltd.
dc.language.isoeng
dc.publisherInstitute of Physics Publishing
dc.relation.isversionofhttps://www.scopus.com/inward/record.uri?eid=2-s2.0-85071067978&doi=10.1088%2f1742-6596%2f1247%2f1%2f012051&partnerID=40&md5=a02e925f250c431fde570bfcfef245b8
dc.sourceJournal of Physics: Conference Series
dc.subjectAdsorption
dc.subjectChemicals removal (water treatment)
dc.subjectComputation theory
dc.subjectDensity functional theory
dc.subjectEngineering research
dc.subjectEnvironmental Protection Agency
dc.subjectGibbs free energy
dc.subjectHydraulic servomechanisms
dc.subjectIron oxides
dc.subjectpH effects
dc.subjectPotable water
dc.subjectAdsorption energies
dc.subjectBidentate complexes
dc.subjectDensity functional theory studies
dc.subjectDrinking water standards
dc.subjectEnvironmental transport
dc.subjectIndustrial wastewaters
dc.subjectMolecular geometries
dc.subjectSolid/liquid interfaces
dc.subjectChromium compounds
dc.titleDensity functional theory studies of the adsorption of Cr (VI) on Fe-(hydr) oxide: Gibbs free energies and pH effect
dc.typeConference Papereng
dc.rights.accessrightsinfo:eu-repo/semantics/restrictedAccess
dc.publisher.programFacultad de Ciencias Básicas
dc.identifier.doi10.1088/1742-6596/1247/1/012051
dc.relation.citationvolume1247
dc.relation.citationissue1
dc.publisher.facultyFacultad de Ciencias Básicas
dc.affiliationAcelas, N.Y., Grupo de Materiales Con Impacto Matandmpac, Facultad de Ciencias Básicas, Universidad de Medellin, Medellin, Colombia; Flórez, E., Grupo de Materiales Con Impacto Matandmpac, Facultad de Ciencias Básicas, Universidad de Medellin, Medellin, Colombia
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dc.type.versioninfo:eu-repo/semantics/publishedVersion
dc.type.driverinfo:eu-repo/semantics/article


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