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Titanium-Decorated Carbon Nanotubes as a Potential High-Capacity Hydrogen Storage Medium
Open accessAbstract
We report a first-principles study, which demonstrates that a single Ti atom coated on a single-walled nanotube (SWNT) binds up to four hydrogen molecules. The first H2 adsorption is dissociative with no energy barrier while the other three adsorptions are molecular with significantly elongated H-H bonds. At high Ti coverage we show that a SWNT can strongly adsorb up to 8 wt % hydrogen. These results advance our fundamental understanding of dissociative adsorption of hydrogen in nanostructures and suggest new routes to better storage and catalyst materials.
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Cites
Generalized Gradient Approximation Made Simple
Perdew, J. P., Burke, K., & Ernzerhof, M. (1996) · Physical Review Letters · doi:10.1103/physrevlett.77.3865 · Cited by 215,824
Special points for Brillouin-zone integrations
Monkhorst, H. J., & Pack, J. D. (1976) · Physical Review B · doi:10.1103/physrevb.13.5188 · Cited by 71,721
Cited by
(2013) · doi:10.1016/j.ijhydene.2013.07.058 · Cited by 1,064
Yu, X., Tang, Z., Sun, D., Ouyang, L., & Zhu, M. (2017) · Progress in Materials Science · doi:10.1016/j.pmatsci.2017.03.001 · Cited by 716
High-capacity hydrogen storage by metallized graphene
Ataca, C., Aktürk, E., Ciraci, S., & Ustunel, H. (2008) · Applied Physics Letters · doi:10.1063/1.2963976 · Cited by 441
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Metadata
- Authors
- Yildirim, T., & Ciraci, S.
- Venue
- Physical Review Letters
- Publisher
- American Physical Society (APS)
- Published
- 2005-05-05
- Volume
- 94
- Issue
- 17
- Pages
- 175501-175501
- ISSN
- 0031-9007 (ISSN-L)
- 1079-7114
- OpenAlex
- W1986465188
- Cited by
- 997
- References
- 2
- FWCI
- 32.05
- Type
- journal article
- Language
- en
- Open access
- green
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Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
