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dc.contributor.authorFlórez E
dc.contributor.authorCorrea J.
dc.date.accessioned2023-10-24T19:24:01Z
dc.date.available2023-10-24T19:24:01Z
dc.date.created2023
dc.identifier.issn3703908
dc.identifier.urihttp://hdl.handle.net/11407/7904
dc.description.abstractWe conducted a systematic study using the density functional theory (DFT) to provide a better understanding of the role of oxygen concentration in pristine phosphorene during Cu2+ adsorption in aqueous systems. The electronic characterization of phosphorene and oxidized phosphorene was done by calculating the gap and the chemical hardness. From the results, we concluded that the oxidized systems have a lower gap and hardness than the pristine system and that as the oxygen concentration increases, these values decrease compared to the other systems. The interaction of Cu2+ with the different surfaces was characterized using atomic charges, bond index, and X-Ray Photoelectron Spectroscopy (XPS). The adsorption energy values indicated that when phosphorene is oxidized, the interaction with Cu2+ is stronger compared to the pristine system and that the increase in the oxygen concentration also increases the adsorption capacity of phosphorene, which is related to the ease that this system has for the transfer to Cu2+ due to its small gap and chemical hardness values. Our results contribute to a better understanding of the effect of phosphorene surface oxygen concentration on Cu2+ adsorption reinforcing the idea that this type of 2D materials may potentially be used for heavy metal removal from wastewater. © 2023 Colombian Academy of Exact, Physical and Natural Sciences. All rights reserved.eng
dc.language.isospa
dc.publisherColombian Academy of Exact, Physical and Natural Sciences
dc.relation.isversionofhttps://www.scopus.com/inward/record.uri?eid=2-s2.0-85159841353&doi=10.18257%2fRACCEFYN.1763&partnerID=40&md5=438ca2b0f1d90779a7ee2b07d87ed428
dc.sourceRev. Aca. Colomb. Cien. Exact., Fisicas Natur.
dc.sourceRevista de la Academia Colombiana de Ciencias Exactas, Fisicas y Naturaleseng
dc.subjectDFTeng
dc.subjectHeavy metal (Cu2+)eng
dc.subjectOxygen roleeng
dc.subjectPhosphoreneeng
dc.subjectRemediationeng
dc.subjectSimulationeng
dc.titleDFT analysis of phosphorene and oxidized phosphorene as Cu2+ adsorbent materials from aqueous solution [Análisis DFT de fosforeno y fosforeno oxidado como materiales adsorbentes de Cu2+ a partir de una solución acuosa]eng
dc.typeArticle
dc.rights.accessrightsinfo:eu-repo/semantics/restrictedAccess
dc.publisher.programCiencias Básicasspa
dc.type.spaArtículo
dc.identifier.doi10.18257/RACCEFYN.1763
dc.relation.citationvolume47
dc.relation.citationissue182
dc.relation.citationstartpage151
dc.relation.citationendpage159
dc.publisher.facultyFacultad de Ciencias Básicasspa
dc.affiliationFlórez, E., Grupo de Materiales con Impacto, Mat&mpac, Facultad de Ciencias Básicas, Universidad de Medellín, Medellín, Colombia
dc.affiliationCorrea, J., Grupo de Materiales con Impacto, Mat&mpac, Facultad de Ciencias Básicas, Universidad de Medellín, Medellín, Colombia
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dc.type.versioninfo:eu-repo/semantics/publishedVersion
dc.identifier.reponamereponame:Repositorio Institucional Universidad de Medellín
dc.identifier.repourlrepourl:https://repository.udem.edu.co/
dc.identifier.instnameinstname:Universidad de Medellín


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