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Effects of van der Waals interaction on the adsorption of H2 on MoS2 monolayers and nanoribbons

dc.contributor.authorBertel R
dc.contributor.authorMora-Ramos M.E
dc.contributor.authorCorrea J.D.
dc.date.accessioned2022-09-14T14:33:43Z
dc.date.available2022-09-14T14:33:43Z
dc.date.created2022
dc.identifier.issn3010104
dc.identifier.urihttp://hdl.handle.net/11407/7446
dc.descriptionDensity-functional theory calculations are performed to investigate the adsorption of molecular hydrogen onto MoS2 monolayers, armchair nanoribbons, and stacked monolayer-armchair nanoribbon complexes. The van der Waals interaction is explicitly included through the use of three distinct exchange-correlation functionals and a comparison with the use of LDA is made. The adsorption energy, structural properties, band structure are discussed, considering different adsorption sites, nanoribbon dimensions, and H2 concentrations. Recovery time is evaluated for a particular situation where significant adsorption energy is obtained for the monolayer plus nanoribbon complex, -together with a reasonable modification of the electronic structure, in comparison with MoS2 monolayer and free-standing nanoribbons-, pointing at a promising use of this system as a molecular hydrogen sensor. © 2022eng
dc.language.isoeng
dc.publisherElsevier B.V.
dc.relation.isversionofhttps://www.scopus.com/inward/record.uri?eid=2-s2.0-85122680720&doi=10.1016%2fj.chemphys.2022.111446&partnerID=40&md5=31904dca99ebd71e95e6deb2cad135bf
dc.sourceChemical Physics
dc.titleEffects of van der Waals interaction on the adsorption of H2 on MoS2 monolayers and nanoribbons
dc.typeArticle
dc.rights.accessrightsinfo:eu-repo/semantics/restrictedAccess
dc.publisher.programCiencias Básicas
dc.type.spaArtículo
dc.identifier.doi10.1016/j.chemphys.2022.111446
dc.subject.keywordDFTeng
dc.subject.keywordH2eng
dc.subject.keywordMoS2eng
dc.subject.keywordOpticaleng
dc.relation.citationvolume555
dc.publisher.facultyFacultad de Ciencias Básicas
dc.affiliationBertel, R., Facultad de Ciencias Básicas, Universidad de Medellín, Medellín, Colombia, Centro de Investigaciones, Universidad de la Guajira, Riohacha, Colombia
dc.affiliationMora-Ramos, M.E., Centro de Investigación en Ciencias-IICBA, Universidad Autónoma del Estado de Morelos, Av. Universidad 1001, C.P. 62209 Cuernavaca, Morelos, Mexico
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
dc.identifier.repourlrepourl:https://repository.udem.edu.co/
dc.identifier.instnameinstname:Universidad de Medellín


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