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Hydrogen sulfide molecule adsorbed on doped graphene: a first-principles study.
- Source :
- Journal of Molecular Modeling; Sep2021, Vol. 27 Issue 9, p1-6, 6p
- Publication Year :
- 2021
-
Abstract
- First principles were used to investigate electronic properties of Au-doped graphene, Ag-doped graphene, and Cu-doped graphene and the effect of adsorption behavior of hydrogen sulfide (H<subscript>2</subscript>S) molecule on their electronic properties. Doped graphene exhibits interesting electronic properties. The gap value of Ag-doped graphene is 0.29 eV, whereas Au-doped graphene is 0.48 eV which is the largest one in three doped systems, a clear difference of structure and electronic properties among three doped systems absorbing H<subscript>2</subscript>S molecule. The doped atom and the H<subscript>2</subscript>S molecule are on the same side of the graphene for Au-doped graphene and Cu-doped graphene, which belong to a kind of bonding orbital hybridization of electron cloud showed from charge difference density plots. However, Ag-doped graphene adsorbed with H<subscript>2</subscript>S molecule exhibits a kind of antibonding orbital hybridization. With the analysis in this paper, it is beneficial to research H<subscript>2</subscript>S gas sensors. [ABSTRACT FROM AUTHOR]
- Subjects :
- HYDROGEN sulfide
GRAPHENE
GAS detectors
ELECTRONIC structure
MOLECULES
Subjects
Details
- Language :
- English
- ISSN :
- 16102940
- Volume :
- 27
- Issue :
- 9
- Database :
- Complementary Index
- Journal :
- Journal of Molecular Modeling
- Publication Type :
- Academic Journal
- Accession number :
- 152534963
- Full Text :
- https://doi.org/10.1007/s00894-021-04888-w