http://repositorio.unb.br/handle/10482/41105
Título: | O2 adsorption on defective Penta-Graphene lattices : a DFT study |
Autor(es): | Lima, Kleuton A. Lopes Pereira Júnior, Marcelo Lopes Monteiro, Fábio F. Roncaratti, Luiz F. Ribeiro Júnior, Luiz Antônio |
Assunto: | Adsorção de oxigênio Grafeno Sensores |
Data de publicação: | 2021 |
Editora: | Elsevier B.V. |
Referência: | 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 |
Versão da editora: | https://www.sciencedirect.com/science/article/abs/pii/S0009261420311271 |
Aparece nas coleções: | Artigos publicados em periódicos e afins |
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