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Adsorption of nitrogen-based gases on different layers of blue phosphorene oxides
dc.contributor.author | Zuluaga-Hernandez E.A | |
dc.contributor.author | Mora-Ramos M.E | |
dc.contributor.author | Flórez E | |
dc.contributor.author | Correa J.D. | |
dc.date.accessioned | 2022-09-14T14:33:27Z | |
dc.date.available | 2022-09-14T14:33:27Z | |
dc.date.created | 2021 | |
dc.identifier.issn | 222461 | |
dc.identifier.uri | http://hdl.handle.net/11407/7374 | |
dc.description | Some 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.iso | eng | |
dc.publisher | Springer | |
dc.relation.isversionof | https://www.scopus.com/inward/record.uri?eid=2-s2.0-85109966162&doi=10.1007%2fs10853-021-06300-7&partnerID=40&md5=d79447c897baf627c6678d8cb3ce6a4d | |
dc.source | Journal of Materials Science | |
dc.title | Adsorption of nitrogen-based gases on different layers of blue phosphorene oxides | |
dc.type | Article | |
dc.rights.accessrights | info:eu-repo/semantics/restrictedAccess | |
dc.publisher.program | Ciencias Básicas | |
dc.type.spa | Artículo | |
dc.identifier.doi | 10.1007/s10853-021-06300-7 | |
dc.subject.keyword | Agricultural robots | eng |
dc.subject.keyword | Ammonia | eng |
dc.subject.keyword | Charge transfer | eng |
dc.subject.keyword | Density functional theory | eng |
dc.subject.keyword | Deterioration | eng |
dc.subject.keyword | Electronic structure | eng |
dc.subject.keyword | Fossil fuels | eng |
dc.subject.keyword | Gas adsorption | eng |
dc.subject.keyword | Gases | eng |
dc.subject.keyword | Molecules | eng |
dc.subject.keyword | Nitrogen | eng |
dc.subject.keyword | Optical properties | eng |
dc.subject.keyword | Spin fluctuations | eng |
dc.subject.keyword | Spin polarization | eng |
dc.subject.keyword | Van der Waals forces | eng |
dc.subject.keyword | Adsorption energies | eng |
dc.subject.keyword | Chemical compositions | eng |
dc.subject.keyword | Exchange-correlation functionals | eng |
dc.subject.keyword | Magnetic and optical properties | eng |
dc.subject.keyword | Molecule adsorptions | eng |
dc.subject.keyword | Sensing applications | eng |
dc.subject.keyword | Two-dimensional materials | eng |
dc.subject.keyword | Van Der Waals interactions | eng |
dc.subject.keyword | Density of gases | eng |
dc.publisher.faculty | Facultad de Ciencias Básicas | |
dc.affiliation | Zuluaga-Hernandez, E.A., Facultad de Ciencias Básicas, Universidad de Medellín, Medellín, Colombia | |
dc.affiliation | Mora-Ramos, M.E., Centro de Investigación en Ciencias-IICBA, Universidad Autónoma del Estado de Morelos, Av. Universidad 1001, Cuernavaca, Morelos CP 62209, Mexico | |
dc.affiliation | Flórez, E., Facultad de Ciencias Básicas, Universidad de Medellín, Medellín, Colombia | |
dc.affiliation | Correa, J.D., Facultad de Ciencias Básicas, Universidad de Medellín, Medellín, Colombia | |
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dc.type.coar | http://purl.org/coar/resource_type/c_6501 | |
dc.type.version | info:eu-repo/semantics/publishedVersion | |
dc.type.driver | info:eu-repo/semantics/article | |
dc.identifier.reponame | reponame:Repositorio Institucional Universidad de Medellín | |
dc.identifier.repourl | repourl:https://repository.udem.edu.co/ | |
dc.identifier.instname | instname:Universidad de Medellín |
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