Mostrar el registro sencillo del ítem

dc.creatorAcelas N.Y., Flórez E.spa
dc.date.accessioned2018-04-13T16:34:59Z
dc.date.available2018-04-13T16:34:59Z
dc.date.created2017
dc.identifier.issn17426588
dc.identifier.urihttp://hdl.handle.net/11407/4570
dc.description.abstractAdsorption using metal oxide materials has been demonstrated to be an effective technique to remove hazardous materials from water, due to its easy operation, low cost, and high efficiency. The high number of oxyanions in aquatic ecosystems causes serious pollution problems. Removal of arsenate (H2AsO4 -), is one of the major concerns, since it is a highly toxic anion for life. Within the metal oxides, the iron oxide is considered as a suitable material for the elimination of oxyanions. The adsorption of H2AsO4 - on Fe-(hydr)oxide is through the formation of inner or outer sphere complexes. In this work, through computational methods, a complete characterization of the adsorbed surface complexes was performed. Three different pH conditions were simulated (acidic, intermediate and basic), and it was found that, the thermodynamic favourability of the different adsorbed complexes was directly related to the pH. Monodentate complex (MM1) was the most thermodynamically favourable complex with an adsorption energy of -96.0kJ/mol under intermediate pH conditions. © Published under licence by IOP Publishing Ltd.eng
dc.language.isoeng
dc.publisherInstitute of Physics Publishingspa
dc.relation.isversionofhttps://www.scopus.com/inward/record.uri?eid=2-s2.0-85041458724&doi=10.1088%2f1742-6596%2f935%2f1%2f012074&partnerID=40&md5=3387b2a14c937b873f8980278153ce4dspa
dc.sourceScopusspa
dc.titleAdsorption of arsenate on Fe-(hydr)oxidespa
dc.typeConference Papereng
dc.rights.accessrightsinfo:eu-repo/semantics/restrictedAccess
dc.contributor.affiliationUniversidad de Medellin, Medellin, Colombiaspa
dc.identifier.doi10.1088/1742-6596/935/1/012074
dc.subject.keywordAdsorption; Aquatic ecosystems; Characterization; Chemicals removal (water treatment); Driers (materials); Hazardous materials; Hydraulic servomechanisms; Metals; pH; Adsorption energies; High-efficiency; Metal oxide materials; Metal oxides; Monodentate complexes; Outer-sphere complexes; Pollution problems; Surface complex; Iron oxideseng
dc.publisher.facultyFacultad de Ciencias Básicasspa
dc.abstractAdsorption using metal oxide materials has been demonstrated to be an effective technique to remove hazardous materials from water, due to its easy operation, low cost, and high efficiency. The high number of oxyanions in aquatic ecosystems causes serious pollution problems. Removal of arsenate (H2AsO4 -), is one of the major concerns, since it is a highly toxic anion for life. Within the metal oxides, the iron oxide is considered as a suitable material for the elimination of oxyanions. The adsorption of H2AsO4 - on Fe-(hydr)oxide is through the formation of inner or outer sphere complexes. In this work, through computational methods, a complete characterization of the adsorbed surface complexes was performed. Three different pH conditions were simulated (acidic, intermediate and basic), and it was found that, the thermodynamic favourability of the different adsorbed complexes was directly related to the pH. Monodentate complex (MM1) was the most thermodynamically favourable complex with an adsorption energy of -96.0kJ/mol under intermediate pH conditions. © Published under licence by IOP Publishing Ltd.eng
dc.creator.affiliationAcelas, N.Y., Universidad de Medellin, Medellin, Colombia; Flórez, E., Universidad de Medellin, Medellin, Colombiaspa
dc.relation.ispartofesJournal of Physics: Conference Seriesspa
dc.relation.referencesOtte, K., Schmahl, W., Pentcheva, R., (2013) J. Phys. Chem. C, 117 (30); Grossl, P., (1997) Environ. Sci. Technol., 31 (2), p. 321; Pena, M., (2006) Environ. Sci. Technol., 40 (4), p. 1257; Jia, Y., (2007) Geochim. Cosmochim. Acta, 71 (7), p. 1643; Arai, Y., Sparks, D., (2001) J. Colloid Interface Sci., 241 (2), p. 317; Waychunas, G., Davis, J., Fuller, C., (1995) Geochim. Cosmochim. Acta, 59 (17), p. 3655; Waychunas, G., (1993) Geochim. Cosmochim. Acta, 57 (10), p. 2251; Acelas, N., (2013) Comp. Theor. Chem., 1005, p. 16; Acelas, N., (2017) Inorg Chem., 56 (9), p. 5455; Acelas, N., Flórez, E., (2017) Desalination Water Treat., 60, p. 88; Pérez, J., (2008) Theoretical Chemical Physics Group, , (Medelliacute;n: Universidad de Antioquia) ASCEC V-02; Frisch, M., (2009) Gaussian 09, , I W Revision D 01; Bargar, J., (2000) Geochim. Cosmochim. Acta, 64 (16), p. 2737; Fukushi, K., Sverjensky, D., (2007) Geochim. Cosmochim. Acta, 71 (15), p. 3717; Adamescu, A., (2009) Can. J. Chem., 88 (1), p. 65; Adamescu, A., (2011) Environ. Sci. Technol., 45 (24); Ladeira, A., (2001) Geochim. Cosmochim. Acta, 65 (8), p. 1211; Sherman, D., Randall, S., (2003) Geochim. Cosmochim. Acta, 67 (22), p. 4223; Kubicki, J., (2005) J. Am. Chem. Soc., 915, p. 104spa
dc.type.versioninfo:eu-repo/semantics/publishedVersion
dc.type.driverinfo:eu-repo/semantics/conferenceObject


Ficheros en el ítem

Thumbnail

Este ítem aparece en la(s) siguiente(s) colección(ones)

Mostrar el registro sencillo del ítem