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Adsorption of nitrogen-based gases on different layers of blue phosphorene oxides

dc.contributor.authorZuluaga-Hernandez E.A
dc.contributor.authorMora-Ramos M.E
dc.contributor.authorFlórez E
dc.contributor.authorCorrea J.D.
dc.date.accessioned2022-09-14T14:33:27Z
dc.date.available2022-09-14T14:33:27Z
dc.date.created2021
dc.identifier.issn222461
dc.identifier.urihttp://hdl.handle.net/11407/7374
dc.descriptionSome nitrogen-based gases (NO, NO 2, NH 3 and N 2O) generate from the burning of fossil fuels and biomass, as well as from agricultural-related processes. They are directly related to both the deterioration of environment and human health. Research on two-dimensional materials as cores for sensing these types of harmful gases has attracted great interest; motivated by the fact that the interaction with those gases produces changes in their structural, electronic, magnetic and optical properties. In this work, investigation on the adsorption of those gases onto different blue phosphorene oxide species was carried out with the use of density functional theory, including Van der Waals interaction through KBM exchange-correlation functional. In the calculation, different positions and modes of molecule adsorption on the oxides were taken into account. The results obtained show that the interaction varies with both the nature of the molecule chemical composition and the oxide structure, resulting in different values of charge transfer, and leading to greater or lesser values of the adsorption energy of the gases. In some cases, spin polarization was observed, producing noticeable changes in the electronic structure and the optical spectrum of the nanosurfaces for each of the systems. The gases that produce the greatest change are NH 3 and NO, while those with the lowest optoelectronic responses on the different oxides are N 2O and N 2. The changes observed in the electronic structure as well as the short recovery time of gases would confirm the possibility of using these oxides for sensing applications, as it has been verified for other 2D nanomaterials. © 2021, The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature.eng
dc.language.isoeng
dc.publisherSpringer
dc.relation.isversionofhttps://www.scopus.com/inward/record.uri?eid=2-s2.0-85109966162&doi=10.1007%2fs10853-021-06300-7&partnerID=40&md5=d79447c897baf627c6678d8cb3ce6a4d
dc.sourceJournal of Materials Science
dc.titleAdsorption of nitrogen-based gases on different layers of blue phosphorene oxides
dc.typeArticle
dc.rights.accessrightsinfo:eu-repo/semantics/restrictedAccess
dc.publisher.programCiencias Básicas
dc.type.spaArtículo
dc.identifier.doi10.1007/s10853-021-06300-7
dc.subject.keywordAgricultural robotseng
dc.subject.keywordAmmoniaeng
dc.subject.keywordCharge transfereng
dc.subject.keywordDensity functional theoryeng
dc.subject.keywordDeteriorationeng
dc.subject.keywordElectronic structureeng
dc.subject.keywordFossil fuelseng
dc.subject.keywordGas adsorptioneng
dc.subject.keywordGaseseng
dc.subject.keywordMoleculeseng
dc.subject.keywordNitrogeneng
dc.subject.keywordOptical propertieseng
dc.subject.keywordSpin fluctuationseng
dc.subject.keywordSpin polarizationeng
dc.subject.keywordVan der Waals forceseng
dc.subject.keywordAdsorption energieseng
dc.subject.keywordChemical compositionseng
dc.subject.keywordExchange-correlation functionalseng
dc.subject.keywordMagnetic and optical propertieseng
dc.subject.keywordMolecule adsorptionseng
dc.subject.keywordSensing applicationseng
dc.subject.keywordTwo-dimensional materialseng
dc.subject.keywordVan Der Waals interactionseng
dc.subject.keywordDensity of gaseseng
dc.publisher.facultyFacultad de Ciencias Básicas
dc.affiliationZuluaga-Hernandez, E.A., Facultad de Ciencias Básicas, Universidad de Medellín, Medellín, Colombia
dc.affiliationMora-Ramos, M.E., Centro de Investigación en Ciencias-IICBA, Universidad Autónoma del Estado de Morelos, Av. Universidad 1001, Cuernavaca, Morelos CP 62209, Mexico
dc.affiliationFlórez, E., Facultad de Ciencias Básicas, Universidad de Medellín, Medellín, Colombia
dc.affiliationCorrea, J.D., Facultad de Ciencias Básicas, Universidad de Medellín, Medellín, Colombia
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dc.type.coarhttp://purl.org/coar/resource_type/c_6501
dc.type.versioninfo:eu-repo/semantics/publishedVersion
dc.type.driverinfo:eu-repo/semantics/article
dc.identifier.reponamereponame:Repositorio Institucional Universidad de Medellín
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dc.identifier.instnameinstname:Universidad de Medellín


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