O2 adsorption on defective Penta-Graphene lattices : a DFT study

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MetadadosDescriçãoIdioma
Autor(es): dc.creatorLima, Kleuton A. Lopes-
Autor(es): dc.creatorPereira Júnior, Marcelo Lopes-
Autor(es): dc.creatorMonteiro, Fábio F.-
Autor(es): dc.creatorRoncaratti, Luiz F.-
Autor(es): dc.creatorRibeiro Júnior, Luiz Antônio-
Data de aceite: dc.date.accessioned2024-07-24T13:15:10Z-
Data de disponibilização: dc.date.available2024-07-24T13:15:10Z-
Data de envio: dc.date.issued2021-06-07-
Data de envio: dc.date.issued2021-06-07-
Data de envio: dc.date.issued2020-
Fonte completa do material: dc.identifierhttps://repositorio.unb.br/handle/10482/41105-
Fonte completa do material: dc.identifierhttps://doi.org/10.1016/j.cplett.2020.138229-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/capes/847245-
Descrição: dc.descriptionPenta-Graphene (PG) was theoretically proposed as a new carbon allotrope with a 2D structure. PG has revealed interesting gas sensing properties. Here, the structural and electronic properties of defective PG lattices interacting with an oxygen molecule were theoretically studied by employing density functional theory calculations. Results show that PG lattices with a -like single-atom vacancy presented higher adsorption energy than the -like one. Remarkably, PG lattices with a -like defect presented a clear degree of selectivity for the molecule orientation by changing their bandgap configurations. Importantly, the adsorption energies were obtained using the improved Lennard-Jones (ILJ) potential.-
Publicador: dc.publisherElsevier B.V.-
Relação: dc.relationhttps://www.sciencedirect.com/science/article/abs/pii/S0009261420311271-
Direitos: dc.rightsAcesso Restrito-
Palavras-chave: dc.subjectAdsorção de oxigênio-
Palavras-chave: dc.subjectGrafeno-
Palavras-chave: dc.subjectSensores-
Título: dc.titleO2 adsorption on defective Penta-Graphene lattices : a DFT study-
Tipo de arquivo: dc.typeArtigo-
Aparece nas coleções:Repositório Institucional – UNB (old)

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