Publicación:
Adsorción de especies de mercurio sobre las superficies 1t-mno2 y 1t-mno2/grafeno

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dc.contributor.advisorOrtega López, Césarspa
dc.contributor.authorMorinson Negrete, Juan David
dc.date.accessioned2022-08-23T01:37:35Z
dc.date.available2022-08-23T01:37:35Z
dc.date.issued2022-08-18
dc.description.abstractEn esta tesis, se realizó un estudio de primeros principios de la adsorción de algunas especies de mercurio (Hg0 , HgCl, HgO y HgCl2) sobre una monocapa de 1T-MnO2 y una heteroestructura vertical de 1T-MnO2/Grafeno. Los cálculos se realizaron dentro del marco de la Teoría del Funcional de la Densidad (DFT). Inicialmente, se verificó la exactitud del método de cálculo, a través del análisis comparativo de algunas propiedades estructurales y electrónicas de la monocapa y la heteroestructura, con resultados previamente citados en la literatura. Asimismo, se examinó la estabilidad energética, mediante el cálculo de las energías de cohesión, formación y superficial (monocapa); y de manera análoga, del trabajo de separación y las energías de enlace, formación e interfacial (heteroestructura).spa
dc.description.abstractIn this thesis, a first-principles study of the adsorption of some mercury species (Hg0 , HgCl, HgO and HgCl2) on the 1T-MnO2 monolayer and 1T-MnO2/Graphene vertical heterostructure was carried out. Calculations were performed within the framework of the Density Functional Theory (DFT). First, the exactitude of our calculation method was verified, through a comparative analysis of some structural and electronic properties of the monolayer and heterostructure, with results previously cited in the literature. Also, the energetic stability of the surfaces was examined, by means of the calculation of the cohesion, formation and surface energies (monolayer); and similarly, separation work and the binding, formation and interfacial energies (heterostructure). In order to establish the most energetically favorable adsorption configurations, the following special sites on the monolayer were considered:eng
dc.description.degreelevelDoctoradospa
dc.description.degreenameDoctor(a) en Ciencias Físicasspa
dc.description.modalityTrabajos de Investigación y/o Extensiónspa
dc.description.resumenEn esta tesis, se realizó un estudio de primeros principios de la adsorción de algunas especies de mercurio (Hg0 , HgCl, HgO y HgCl2) sobre una monocapa de 1T-MnO2 y una heteroestructura vertical de 1T-MnO2/Grafeno. Los cálculos se realizaron dentro del marco de la Teoría del Funcional de la Densidad (DFT). Inicialmente, se verificó la exactitud del método de cálculo, a través del análisis comparativo de algunas propiedades estructurales y electrónicas de la monocapa y la heteroestructura, con resultados previamente citados en la literatura. Asimismo, se examinó la estabilidad energética, mediante el cálculo de las energías de cohesión, formación y superficial (monocapa); y de manera análoga, del trabajo de separación y las energías de enlace, formación e interfacial (heteroestructura).spa
dc.description.tableofcontentsResumen . . . . . . . . . . . . . . . 1spa
dc.description.tableofcontents1. Introducción. . . . . . . . . . . . . . . 7spa
dc.description.tableofcontents2. Fundamentos teóricos . . . . . . . . . . . . . . . 10spa
dc.description.tableofcontents2.1. Teoría del Funcional de la Densidad (DFT) . . . . . . . . . . . . . . . 11spa
dc.description.tableofcontents2.1.1. Funcionales . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 11spa
dc.description.tableofcontents2.1.2. Aproximación de Born-Oppenheimer (BO) . . . . . . . . . . . . 12spa
dc.description.tableofcontents2.1.3. Teoremas de Hohenberg-Kohn (HK) . . . . . . . . . . . . . . . 14spa
dc.description.tableofcontents2.1.4. Ecuaciones de Kohn-Sham (KS) . . . . . . . . . . . . . . . . . 15spa
dc.description.tableofcontents2.1.5. Escalera de Jacob: Funcionales de Correlación - intercambio . 16spa
dc.description.tableofcontents2.1.6. Método de campo autoconsistente (scf) . . . . . . . . . . . . . 18spa
dc.description.tableofcontents2.1.7. Pseudopotenciales (PP) . . . . . . . . . . . . . . . . . . . . . . 19spa
dc.description.tableofcontents2.2. Cristalografía . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 22spa
dc.description.tableofcontents2.2.1. Red directa . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 22spa
dc.description.tableofcontents2.2.2. Red recíproca . . . . . . . . . . . . . . . . . . . . . . . . . . . 23spa
dc.description.tableofcontents2.2.3. Integración en el espacio recíproco . . . . . . . . . . . . . . . . 24spa
dc.description.tableofcontents2.2.4. Escogiendo los puntos k en la IZB . . . . . . . . . . . . . . . . 24spa
dc.description.tableofcontents2.2.5. Energía de Corte . . . . . . . . . . . . . . . . . . . . . . . . . . 25spa
dc.description.tableofcontents.2.6. Modelo de supercelda . . . . . . . . . . . . . . . . . . . . . . . 26spa
dc.description.tableofcontents3. Estado del Arte . . . . . . . . . . . . . . . . . . . . 28spa
dc.description.tableofcontents4. Sistemas en monocapas . . . . . . . . . . . . . . . . . . . . 32spa
dc.description.tableofcontents4.1. Métodos y condiciones de cálculo . . . . . . . . . . . . . . . . . . . . 32spa
dc.description.tableofcontents4.2. Monocapa de 1T-MnO_2 . . . . . . . . . . . . . . . . . . . . . . . . . . 34spa
dc.description.tableofcontents4.3. Monocapa de 1T-MnO_2 con VO . . . . . . . . . . . . . . . . . . . . . . 36spa
dc.description.tableofcontents4.4. Adsorciones sobre una monocapa de 1T-MnO_2. . . . . . . . . . . . . 40spa
dc.description.tableofcontents4.4.1. Adsorción de Hg^0 . . . . . . . . . . . . . . . . . . . . . . . . . 40spa
dc.description.tableofcontents4.4.2. Adsorción de HgCl . . . . . . . . . . . . . . . . . . . . . . . . . 44spa
dc.description.tableofcontents4.4.3. Adsorción de HgO . . . . . . . . . . . . . . . . . . . . . . . . . 50spa
dc.description.tableofcontents4.4.4. Adsorción de HgCl_2 . . . . . . . . . . . . . . . . . . . . . . . . 54spa
dc.description.tableofcontents4.5. Adsorciones sobre una monocapa de 1T-MnO_2 con VO . . . . . . . . . 59spa
dc.description.tableofcontents4.5.2. Adsorción de HgCl . . . . . . . . . . . . . . . . . . . . . . . . . 61spa
dc.description.tableofcontents4.5.3. Adsorción de HgCl_2 . . . . . . . . . . . . . . . . . . . . . . . . 65spa
dc.description.tableofcontents5. Sistemas en heteroestructuras . . . . . . . . . . . . . . . . . . . . 70spa
dc.description.tableofcontents5.1. Métodos y condiciones de cálculo . . . . . . . . . . . . . . . . . . . . 71spa
dc.description.tableofcontents5.2. Heteroestructura de 1T-MnO_2/Grafeno . . . . . . . . . . . . . . . . . . 74spa
dc.description.tableofcontents5.3. Heteroestructura de 1T-MnO_2/Grafeno con VO . . . . . . . . . . . . . 76spa
dc.description.tableofcontents5.4. Adsorciones sobre una heteroestructura de 1T-MnO_2/Grafeno . . . . . 80spa
dc.description.tableofcontents5.4.1. Adsorción de Hg^0 . . . . . . . . . . . . . . . . . . . . . . . . . 80spa
dc.description.tableofcontents5.4.2. Adsorción de HgCl . . . . . . . . . . . . . . . . . . . . . . . . . 83spa
dc.description.tableofcontents5.4.3. Adsorción de HgO . . . . . . . . . . . . . . . . . . . . . . . . . 89spa
dc.description.tableofcontents5.4.4. Adsorción de HgCl_2 . . . . . . . . . . . . . . . . . . . . . . . . 94spa
dc.description.tableofcontents5.5. Adsorciones sobre una heteroestructura de 1T-MnO_2/Grafeno con VO . . . . . . . . . . . . . . . . . . . . . . . . 99spa
dc.description.tableofcontents5.5.1. Adsorción de Hg^0 . . . . . . . . . . . . . . . . . . . . . . . . . 99spa
dc.description.tableofcontents5.5.2. Adsorción de HgCl . . . . . . . . . . . . . . . . . . . . . . . . . 101spa
dc.description.tableofcontents5.5.3. Adsorción de HgCl_2 . . . . . . . . . . . . . . . . . . . . . . . . 106spa
dc.description.tableofcontents6. Conclusiones y perspectivas . . . . . . . . . . . . . . . . . . . . . . . . 111spa
dc.description.tableofcontentsReferencias . . . . . . . . . . . . . . . . . . . . . . . . 135spa
dc.format.mimetypeapplication/pdfspa
dc.identifier.urihttps://repositorio.unicordoba.edu.co/handle/ucordoba/6364
dc.language.isospaspa
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 theoryeng
dc.subject.keywordsAdsorptioneng
dc.subject.keywordsMercury specieseng
dc.subject.proposalTeoría del funcional de la densidadspa
dc.subject.proposalAdsorciónspa
dc.subject.proposalespecies de mercuriospa
dc.titleAdsorción de especies de mercurio sobre las superficies 1t-mno2 y 1t-mno2/grafenospa
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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