O2 adsorption on defective Penta-Graphene lattices: A DFT study
| Autor: | Luiz Antonio Ribeiro Junior, Fábio Ferreira Monteiro, Marcelo Lopes Pereira Junior, Kleuton Antunes Lopes Lima, Luiz F. Roncaratti |
|---|---|
| Rok vydání: | 2021 |
| Předmět: |
Materials science
Band gap Penta-graphene General Physics and Astronomy chemistry.chemical_element 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences Oxygen 0104 chemical sciences Adsorption chemistry Chemical physics Vacancy defect Molecule Density functional theory Physical and Theoretical Chemistry 0210 nano-technology Selectivity |
| Zdroj: | Chemical Physics Letters. 763:138229 |
| ISSN: | 0009-2614 |
| DOI: | 10.1016/j.cplett.2020.138229 |
| Popis: | 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 s p 3 -like single-atom vacancy presented higher adsorption energy than the s p 2 -like one. Remarkably, PG lattices with a s p 3 -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. |
| Databáze: | OpenAIRE |
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