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Adsorption of mercury species on the 1T-MnO2 and 1T-MnO2/Graphene surfaces

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dc.contributor.advisorOrtega López, Césarspa
dc.contributor.authorMorinson Negrete, Juan David
dc.date.accessioned2022-08-22T18:17:16Z
dc.date.available2022-08-22T18:17:16Z
dc.date.issued2022-08-13
dc.description.abstractThe most relevant results are shown in this thesis report. In this thesis a first-principles study of the adsorption of some mercury species (HgCl and HgO) on the 1T- MnO2/Graphene heterostructure was carried out. Calculations were performed using the Density Functional Theory (DFT) within the framework of Generalized Gradient Approximation of Perdew-Burke and Ernzerhof (GGA-PBE) along with ultrasoft atomic pseudopotentials. In this investigation, the surface of interest is the monolayer of 1T-MnO2 coupled to a monolayer of Graphene and its interaction with the mercury species. The Graphene monolayer only acts as a substrate to support the 1T-MnO2 monolayer; for that reason, in all of the processes of adsorption of the mercury species onto the heterostructure, the atomic positions of the Graphene remain fixed. In order to establish the most energetically stable adsorption configurations, the following special sites on the heterostructure were considered: TO1 (top O atom of the lower horizontal plane), TO2 (top O atom of the upper horizontal plane), TM1 (top Mn atom located above a C atom) and TM2 (top Mn atom located above of the center of a Graphene hexagon), B1 (top bridge Mn-O1) and B2 (top bridge Mn-O2). In addition, for the molecurlar species (HgCl and HgO), different initial orientations (⊥, ∥ and ∡) with respect to the horizontal planes of the heterostructure were considered. It was found that the most stable adsorption configurations corresponds to: HgCl: chemisorbed molecule (Eads=−1.668 eV) perpendicularly with the Hg atom closest to the heterostructure in TO2. HgO: chemisorbed molecule (Eads=−1.904 eV) perpendicularly with the Hg atom closest to the heterostructure in TO2. Finally, the results obtained show that the 1T-MnO2/Graphene heterostructure is theoretically good-adsorbent material for the analyzed mercury species.eng
dc.description.degreelevelDoctoradospa
dc.description.degreenameDoctor(a) en Ciencias Físicasspa
dc.description.modalityTrabajos de Investigación y/o Extensiónspa
dc.description.tableofcontents1. Introductionspa
dc.description.tableofcontents2. Computational methodsspa
dc.description.tableofcontents3. Analysis of resultsspa
dc.description.tableofcontents3.1. Structural propertiesspa
dc.description.tableofcontents3.1.1. Structural properties of isolated monolayers of Graphene, 1T-MnO2 and the 1T-MnO2/Graphene heterostructurespa
dc.description.tableofcontents3.2. Adsorption of HgClspa
dc.description.tableofcontents3.2.1. Possible molecular dissociation scenarios of HgCl over the 1T-MnO2/Graphene heterostructurespa
dc.description.tableofcontents3.3. Adsorption of HgOspa
dc.description.tableofcontents3.2.1. Possible molecular dissociation scenarios of HgO over the 1T-MnO2/Graphene heterostructurespa
dc.description.tableofcontents4. Conclusionsspa
dc.description.tableofcontentsReferencesspa
dc.description.tableofcontentsAppendix A (Publications)spa
dc.description.tableofcontentsAppendix B (Participations in scientific events)spa
dc.format.mimetypeapplication/pdfspa
dc.identifier.urihttps://repositorio.unicordoba.edu.co/handle/ucordoba/6358
dc.language.isoengspa
dc.publisherUniversidad de Córdoba
dc.publisher.facultyFacultad de Ciencias Básicasspa
dc.publisher.placeMontería, Córdoba, Colombiaspa
dc.publisher.programDoctorado en Ciencias Físicasspa
dc.rightsCopyright Universidad de Córdoba, 2022spa
dc.rights.accessrightsinfo:eu-repo/semantics/openAccessspa
dc.rights.creativecommonsAtribución-NoComercial-SinDerivadas 4.0 Internacional (CC BY-NC-ND 4.0)spa
dc.rights.urihttps://creativecommons.org/licenses/by-nc-nd/4.0/spa
dc.subject.keywordsDensity Functional Theory (DFT)spa
dc.subject.keywordsAdsorptioneng
dc.subject.keywordsMercury specieseng
dc.titleAdsorption of mercury species on the 1T-MnO2 and 1T-MnO2/Graphene surfacesspa
dc.typeTrabajo de grado - Doctoradospa
dc.type.coarhttp://purl.org/coar/resource_type/c_db06spa
dc.type.contentTextspa
dc.type.driverinfo:eu-repo/semantics/doctoralThesisspa
dc.type.redcolhttps://purl.org/redcol/resource_type/TDspa
dc.type.versioninfo:eu-repo/semantics/submittedVersionspa
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