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DFT study of adsorption and dissociation behavior of H2S on Fe-doped graphene
- Source :
- Applied Surface Science. 317:511-516
- Publication Year :
- 2014
- Publisher :
- Elsevier BV, 2014.
-
Abstract
- s Understanding the interaction mechanisms of hydrogen sulfide (H 2 S) with graphene is important in developing graphene-based sensors for gas detection and removal. In this study, the effects of doped Fe atom on interaction of H 2 S with graphene were investigated by density functional theory calculations. Analyses of adsorption energy, electron density difference, and density of states indicated that the doped Fe atom can significantly improve the interaction of H 2 S gas molecules with graphene, as well as Pt-doped graphene. The location of the sulfur atom is important in the interactions between H 2 S and Fe-doped graphene. The influence of the Fe S distance can be very weak within a certain distance, as simulated in this study.
- Subjects :
- Electron density
Materials science
Graphene
Doping
Inorganic chemistry
General Physics and Astronomy
Surfaces and Interfaces
General Chemistry
Condensed Matter Physics
Dissociation (chemistry)
Surfaces, Coatings and Films
law.invention
Adsorption
law
Chemical physics
Density of states
Density functional theory
Graphene nanoribbons
Subjects
Details
- ISSN :
- 01694332
- Volume :
- 317
- Database :
- OpenAIRE
- Journal :
- Applied Surface Science
- Accession number :
- edsair.doi...........58ffdf3827c774751edb27e7fc4e129e