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Tunable Adsorption and Desorption of Hydrogen Atoms on Single-Walled Carbon Nanotubes
- Source :
- Chinese Physics Letters. 19:1498-1500
- Publication Year :
- 2002
- Publisher :
- IOP Publishing, 2002.
-
Abstract
- Chemical adsorption and desorption of hydrogen atoms on single-walled carbon nanotubes (SWNTs) are investigated by using molecular dynamics simulations. It is found that the adsorption and desorption energy of hydrogen atoms depend on the hydrogen coverage and the diameter of the SWNTs. Hydrogen-adsorption geometry at the coverage of 1.0 is more energetically stable. The adsorption energy decreases with the increasing diameter of the armchair tubes. The adsorption and desorption energy of hydrogen atoms can be modified reversibly by externally radial deformation. The averaged C-H bond energy on the high curvature sites of the deformed tube increases with increasing radial deformation, while that on the low curvature sites decreases.
- Subjects :
- Materials science
Hydrogen
General Physics and Astronomy
chemistry.chemical_element
Carbon nanotube
Curvature
law.invention
Condensed Matter::Materials Science
Molecular dynamics
Adsorption
chemistry
Chemical physics
law
Desorption
Physics::Atomic and Molecular Clusters
Tube (fluid conveyance)
Physics::Atomic Physics
Atomic physics
Bond energy
Subjects
Details
- ISSN :
- 0256307X
- Volume :
- 19
- Database :
- OpenAIRE
- Journal :
- Chinese Physics Letters
- Accession number :
- edsair.doi...........0181b53104465d7c75f7a0ca6ba886d0