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- Title
The adsorption of nitrogen oxides on noble metal-doped graphene: The first-principles study.
- Authors
Jia, X.; An, L.
- Abstract
The first-principles method based on density functional theory has been used to investigate the adsorption performance of NO/NO2 molecules on intrinsic, Ag-doped, Pt-doped and Au-doped graphene. Results show that graphene doped with Ag/Pt/Au has shorter final adsorption distance, larger adsorption energy and charge transfer amount with NO/NO2 molecules than intrinsic graphene, and the charge densities of doped graphene and NO/NO2 molecules overlap effectively. Therefore, doping graphene with noble metals can greatly enhance the adsorption between graphene and NO/NO2 molecules. Analysis also reveals that Au-doped graphene has the strongest adsorption effect on NO/NO2 molecules, followed by Ag-doped graphene, while Pt-doped graphene has the weakest role on the adsorption of NO/NO2 molecules. The work conducted in this research provides a theoretical guidance for the application of NO/NO2 gas sensors based on graphene.
- Subjects
GRAPHENE; NITROGEN oxide absorption &; adsorption; DOPING agents (Chemistry); CHARGE density waves; GAS detectors
- Publication
Modern Physics Letters B, 2019, Vol 33, Issue 4, pN.PAG
- ISSN
0217-9849
- Publication type
Article
- DOI
10.1142/S0217984919500441