Título :	O2 adsorption on defective Penta-Graphene lattices : a DFT study
Autor :	Lima, Kleuton A. Lopes Pereira Júnior, Marcelo Lopes Monteiro, Fábio F. Roncaratti, Luiz F. Ribeiro Júnior, Luiz Antônio
Assunto::	Adsorção de oxigênio Grafeno Sensores
Fecha de publicación :	2021
Editorial :	Elsevier B.V.
Citación :	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.
Abstract:	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.
DOI:	https://doi.org/10.1016/j.cplett.2020.138229
metadata.dc.relation.publisherversion:	https://www.sciencedirect.com/science/article/abs/pii/S0009261420311271
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