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Adsorption of sulfur hexafluoride on graphene and on graphene with high titanium coverage
- Source :
- Computational Materials Science. 84:134-138
- Publication Year :
- 2014
- Publisher :
- Elsevier BV, 2014.
-
Abstract
- Density functional theory and molecular dynamics were used to study the adsorption of sulfur hexafluoride (which is an environmental problem) at the atmospheric pressure, on two surfaces. One is pristine graphene, and the other is graphene modified with titanium, with high metal coverage (C2Ti). We found that on the first surface, the molecule physisorbs at 77 K, and desorbs at 420 K. On the C2Ti surface, the molecule chemisorbs and dissociates completely, at 77 K.
- Subjects :
- Materials science
General Computer Science
Atmospheric pressure
Graphene
Inorganic chemistry
General Physics and Astronomy
chemistry.chemical_element
General Chemistry
law.invention
Sulfur hexafluoride
Computational Mathematics
chemistry.chemical_compound
Adsorption
chemistry
Mechanics of Materials
law
Molecule
General Materials Science
Density functional theory
Titanium
Graphene oxide paper
Subjects
Details
- ISSN :
- 09270256
- Volume :
- 84
- Database :
- OpenAIRE
- Journal :
- Computational Materials Science
- Accession number :
- edsair.doi...........ffba3900b2cc8245cfdf33a581fd0ccc