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

Lima, Kleuton A. Lopes; Pereira Júnior, Marcelo Lopes; Monteiro, Fábio F.; Roncaratti, Luiz F.; Ribeiro Júnior, Luiz Antônio

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Campo DC	Valor	Lengua/Idioma
dc.contributor.author	Lima, Kleuton A. Lopes	-
dc.contributor.author	Pereira Júnior, Marcelo Lopes	-
dc.contributor.author	Monteiro, Fábio F.	-
dc.contributor.author	Roncaratti, Luiz F.	-
dc.contributor.author	Ribeiro Júnior, Luiz Antônio	-
dc.date.accessioned	2021-06-07T18:33:41Z	-
dc.date.available	2021-06-07T18:33:41Z	-
dc.date.issued	2021	-
dc.identifier.citation	LIMA, Kleuton A. Lopes et al. O2 adsorption on defective Penta-Graphene lattices: a DFT study. Chemical Physics Letters, v. 763, 138229, 2021. DOI: https://doi.org/10.1016/j.cplett.2020.138229.	pt_BR
dc.identifier.uri	https://repositorio.unb.br/handle/10482/41105	-
dc.language.iso	Inglês	pt_BR
dc.publisher	Elsevier B.V.	pt_BR
dc.rights	Acesso Restrito	pt_BR
dc.title	O2 adsorption on defective Penta-Graphene lattices : a DFT study	pt_BR
dc.type	Artigo	pt_BR
dc.subject.keyword	Adsorção de oxigênio	pt_BR
dc.subject.keyword	Grafeno	pt_BR
dc.subject.keyword	Sensores	pt_BR
dc.identifier.doi	https://doi.org/10.1016/j.cplett.2020.138229	pt_BR
dc.relation.publisherversion	https://www.sciencedirect.com/science/article/abs/pii/S0009261420311271	pt_BR
dc.description.abstract1	Penta-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.	pt_BR
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