Full Article: PDF
Scientific Object Identifier: http://s-o-i.org/1.1/TAS-08-112-13
DOI: https://dx.doi.org/10.15863/TAS.2022.08.112.13
Language: English
Citation: Ward, L. A., & Abo Nasria, A. H. (2022). Theoretical investigation of a P-doped(Al8C9) monolayer for detecting toxic gas molecules selectively. ISJ Theoretical & Applied Science, 08 (112), 177-184. Soi: http://s-o-i.org/1.1/TAS-08-112-13 Doi: https://dx.doi.org/10.15863/TAS.2022.08.112.13 |
Pages: 177-184
Published: 30.08.2022
Abstract: The B3LYP functional and 6-31G (d, p) basis set calculations were used to explore the sensitive features of microscopic toxic gas molecules (CO, NO, SO, HCN) on a P-doped(Al8C9) monolayer. These gases are a key cause of environmental degradation. Adsorption energy, adsorption distance, and charge transfer parameters were used to find the best adsorption point among tow adsorption sites: C, and Bridge. These (CO, NO, SO, and HCN) gas molecules are adsorbed on a P-doped(Al8C9) monolayer, according to the adsorption energy and electron localization function data. Our findings further show that there is a significant amount of charge transfer between SO and NO molecules and the P-doped(Al8C9) monolayer after adsorption. This means that a P-doped(Al8C9) monolayer is more vulnerable to NO and SO adsorption than virgin or doped graphene. Furthermore, small gas molecule adsorption will alter the bandgap and work function of the P-doped(Al8C9) monolayer to varying degrees. Our research will provide theoretical and practical applications.
Key words: DFT. B3LYP, aluminum carbon, gas adsorption, HOMO, LUMO.
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