DFT Calculations of Hydrogen Adsorption inside Single-Walled Carbon Nanotubes
Author
Source
Advances in Materials Science and Engineering
Issue
Vol. 2018, Issue 2018 (31 Dec. 2018), pp.1-6, 6 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2018-01-18
Country of Publication
Egypt
No. of Pages
6
Abstract EN
DFT calculations have been performed to study noncovalent interactions of a hydrogen molecule and single-walled carbon nanotubes (SWCNTs) of various diameters.
Understanding these interactions is crucial for the development of systems for hydrogen storage and delivery.
The barrier and barrier-free introduction of a hydrogen molecule into SWCNTs is observed.
It has been found that hydrogen molecules bind differently onto SWCNTs, depending on their diameters and the orientation of an H2 molecule inside the SWCNT.
The binding inside SWCNTs with small diameters ((3,3); (4,4)) is very unfavorable; the opposite situation is in the case of larger ((5,5); (6,6)) SWCNTs.
Finally, in the case of ((7,7); (8,8)) SWCNTs, the hydrogen binding energies decrease, and their values approach to those of graphene.
American Psychological Association (APA)
Petrushenko, Igor K.. 2018. DFT Calculations of Hydrogen Adsorption inside Single-Walled Carbon Nanotubes. Advances in Materials Science and Engineering،Vol. 2018, no. 2018, pp.1-6.
https://search.emarefa.net/detail/BIM-1122525
Modern Language Association (MLA)
Petrushenko, Igor K.. DFT Calculations of Hydrogen Adsorption inside Single-Walled Carbon Nanotubes. Advances in Materials Science and Engineering No. 2018 (2018), pp.1-6.
https://search.emarefa.net/detail/BIM-1122525
American Medical Association (AMA)
Petrushenko, Igor K.. DFT Calculations of Hydrogen Adsorption inside Single-Walled Carbon Nanotubes. Advances in Materials Science and Engineering. 2018. Vol. 2018, no. 2018, pp.1-6.
https://search.emarefa.net/detail/BIM-1122525
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-1122525