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- Publisher Website: 10.1021/jp800074n
- Scopus: eid_2-s2.0-56549121173
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Article: High-capacity room-temperature hydrogen storage in carbon nanotubes via defect-modulated titanium doping
Title | High-capacity room-temperature hydrogen storage in carbon nanotubes via defect-modulated titanium doping |
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Authors | |
Issue Date | 2008 |
Citation | Journal of Physical Chemistry C, 2008, v. 112, n. 44, p. 17456-17464 How to Cite? |
Abstract | Carbon materials have been at the forefront of hydrogen storage research. However, without improvements in the hydrogen binding strength, as provided by transition-metal dopants, they will not meet practical targets. We performed ab initio density functional theory simulations on titanium-atom dopants adsorbed on the native defects of an (8,0) nanotube. Adsorption on a vacancy strongly binds titanium, preventing nanoparticle coalescence (a major issue for atomic dopants). The defect-modulated Ti adsorbs five H2molecules with H2binding energies in the range from -0.2 to -0.7 eV/H2, desirable for practical applications. Molecular dynamics simulations indicate that this complex is stable at room temperature, and simulation of a C112Ti16H160unit cell finds that a structure with 7.1 wt % hydrogen storage is stable. © 2008 American Chemical Society. |
Persistent Identifier | http://hdl.handle.net/10722/262907 |
ISSN | 2023 Impact Factor: 3.3 2023 SCImago Journal Rankings: 0.957 |
ISI Accession Number ID |
DC Field | Value | Language |
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dc.contributor.author | Shevlin, S. A. | - |
dc.contributor.author | Guo, Z. X. | - |
dc.date.accessioned | 2018-10-08T09:28:46Z | - |
dc.date.available | 2018-10-08T09:28:46Z | - |
dc.date.issued | 2008 | - |
dc.identifier.citation | Journal of Physical Chemistry C, 2008, v. 112, n. 44, p. 17456-17464 | - |
dc.identifier.issn | 1932-7447 | - |
dc.identifier.uri | http://hdl.handle.net/10722/262907 | - |
dc.description.abstract | Carbon materials have been at the forefront of hydrogen storage research. However, without improvements in the hydrogen binding strength, as provided by transition-metal dopants, they will not meet practical targets. We performed ab initio density functional theory simulations on titanium-atom dopants adsorbed on the native defects of an (8,0) nanotube. Adsorption on a vacancy strongly binds titanium, preventing nanoparticle coalescence (a major issue for atomic dopants). The defect-modulated Ti adsorbs five H2molecules with H2binding energies in the range from -0.2 to -0.7 eV/H2, desirable for practical applications. Molecular dynamics simulations indicate that this complex is stable at room temperature, and simulation of a C112Ti16H160unit cell finds that a structure with 7.1 wt % hydrogen storage is stable. © 2008 American Chemical Society. | - |
dc.language | eng | - |
dc.relation.ispartof | Journal of Physical Chemistry C | - |
dc.title | High-capacity room-temperature hydrogen storage in carbon nanotubes via defect-modulated titanium doping | - |
dc.type | Article | - |
dc.description.nature | link_to_subscribed_fulltext | - |
dc.identifier.doi | 10.1021/jp800074n | - |
dc.identifier.scopus | eid_2-s2.0-56549121173 | - |
dc.identifier.volume | 112 | - |
dc.identifier.issue | 44 | - |
dc.identifier.spage | 17456 | - |
dc.identifier.epage | 17464 | - |
dc.identifier.eissn | 1932-7455 | - |
dc.identifier.isi | WOS:000260533200064 | - |
dc.identifier.issnl | 1932-7447 | - |