Yasseen, F. A., Hussein, T. A., & Abo Nasria, A. H.
Density functional theory study: Adsorption of small gas molecules on aluminium phosphorene monolayer. |
 |
Full Article: PDF
Scientific Object Identifier: http://s-o-i.org/1.1/TAS-04-96-63
DOI: https://dx.doi.org/10.15863/TAS.2021.04.96.63
Language: English
Citation: Yasseen, F. A., Hussein, T. A., & Abo Nasria, A. H. (2021). Density functional theory study: Adsorption of small gas molecules on aluminium phosphorene monolayer. ISJ Theoretical & Applied Science, 04 (96), 311-320. Soi: http://s-o-i.org/1.1/TAS-04-96-63 Doi: https://dx.doi.org/10.15863/TAS.2021.04.96.63 |
Pages: 311-320
Published: 30.04.2021
Abstract: The B3PLYP functional and 6-31G (d, p) basis set calculations were used to investigate the sensitive properties of small toxic gas molecules (CO, CO2, NO, NO2) on an aluminum phosphorene monolayer. These gases, which play a significant role in environmental degradation. Adsorption energy, adsorption distance, and charge transfer parameters all supported us in determining the best adsorption point among three adsorption sites: Center, Al, and Bridge. We may infer from the adsorption energy and electron localization function results that these (CO, CO2, NO and NO2) gas molecules are chemically adsorbed on an aluminum phosphorene monolayer. Our findings also reveal that after adsorption, there is a significant amount of charge transfer between CO molecules and an aluminum phosphorene monolayer .This indicates that an aluminum phosphorene monolayer is more susceptible to CO, CO2, NO and NO2 adsorption than pristine and doped graphene. Furthermore, it is clear that small gas molecule adsorption will modulate the bandgap and work function of an aluminum phosphorene monolayer to varying degrees. Our research will provide theoretical direction for practical applications.
Key words: aluminium phosphorene, gas adsorption, DFT, HOMO, LUMO.
|
