Reaction and incorporation of H2 molecules inside single-wall carbon nanotubes through multivacancy defects

Resultado de la investigación: Article

16 Citas (Scopus)

Resumen

The interaction of H2 molecules with multivacancy defects in single-wall carbon nanotubes (CNTs) and their subsequent incorporation inside are investigated by density-functional theory calculations and molecular dynamic simulations. We examine the stability of multivacancies (nV) in (8,8) CNT, with n the number of missing atoms (n=2-16). We find that 16V has the limit size where defect reconstruction is unlikely, preserving the unsaturated border. After hydrogenation, the border is passivated leaving an inert pore of about 6 Å in diameter. We verify that the incorporation and release of H2 molecules through this nanopore occurs barrierless and its stability in contact with a H2 gas for both exohedral and endohedral adsorptions is preserved at high temperatures. We also find endohedral binding energies of 0.14-0.21 eV/ H2 at room temperature, which are close to those estimated optimal for a reversible adsorption-desorption process, suggesting that nanoporous CNTs as produced by electron irradiation in a hydrogen atmosphere could be an effective H2 storage medium, allowing the access to the CNT inner space.

Idioma originalEnglish
Número de artículo075421
PublicaciónPhysical Review B - Condensed Matter and Materials Physics
Volumen80
N.º7
DOI
EstadoPublished - 2009

Huella dactilar

Carbon Nanotubes
Carbon nanotubes
carbon nanotubes
Defects
Molecules
defects
borders
molecules
Adsorption
adsorption
Nanopores
Electron irradiation
electron irradiation
Binding energy
Contacts (fluid mechanics)
preserving
Hydrogenation
hydrogenation
Density functional theory
Molecular dynamics

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Citar esto

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title = "Reaction and incorporation of H2 molecules inside single-wall carbon nanotubes through multivacancy defects",
abstract = "The interaction of H2 molecules with multivacancy defects in single-wall carbon nanotubes (CNTs) and their subsequent incorporation inside are investigated by density-functional theory calculations and molecular dynamic simulations. We examine the stability of multivacancies (nV) in (8,8) CNT, with n the number of missing atoms (n=2-16). We find that 16V has the limit size where defect reconstruction is unlikely, preserving the unsaturated border. After hydrogenation, the border is passivated leaving an inert pore of about 6 {\AA} in diameter. We verify that the incorporation and release of H2 molecules through this nanopore occurs barrierless and its stability in contact with a H2 gas for both exohedral and endohedral adsorptions is preserved at high temperatures. We also find endohedral binding energies of 0.14-0.21 eV/ H2 at room temperature, which are close to those estimated optimal for a reversible adsorption-desorption process, suggesting that nanoporous CNTs as produced by electron irradiation in a hydrogen atmosphere could be an effective H2 storage medium, allowing the access to the CNT inner space.",
author = "Walter Orellana",
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T1 - Reaction and incorporation of H2 molecules inside single-wall carbon nanotubes through multivacancy defects

AU - Orellana, Walter

PY - 2009

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N2 - The interaction of H2 molecules with multivacancy defects in single-wall carbon nanotubes (CNTs) and their subsequent incorporation inside are investigated by density-functional theory calculations and molecular dynamic simulations. We examine the stability of multivacancies (nV) in (8,8) CNT, with n the number of missing atoms (n=2-16). We find that 16V has the limit size where defect reconstruction is unlikely, preserving the unsaturated border. After hydrogenation, the border is passivated leaving an inert pore of about 6 Å in diameter. We verify that the incorporation and release of H2 molecules through this nanopore occurs barrierless and its stability in contact with a H2 gas for both exohedral and endohedral adsorptions is preserved at high temperatures. We also find endohedral binding energies of 0.14-0.21 eV/ H2 at room temperature, which are close to those estimated optimal for a reversible adsorption-desorption process, suggesting that nanoporous CNTs as produced by electron irradiation in a hydrogen atmosphere could be an effective H2 storage medium, allowing the access to the CNT inner space.

AB - The interaction of H2 molecules with multivacancy defects in single-wall carbon nanotubes (CNTs) and their subsequent incorporation inside are investigated by density-functional theory calculations and molecular dynamic simulations. We examine the stability of multivacancies (nV) in (8,8) CNT, with n the number of missing atoms (n=2-16). We find that 16V has the limit size where defect reconstruction is unlikely, preserving the unsaturated border. After hydrogenation, the border is passivated leaving an inert pore of about 6 Å in diameter. We verify that the incorporation and release of H2 molecules through this nanopore occurs barrierless and its stability in contact with a H2 gas for both exohedral and endohedral adsorptions is preserved at high temperatures. We also find endohedral binding energies of 0.14-0.21 eV/ H2 at room temperature, which are close to those estimated optimal for a reversible adsorption-desorption process, suggesting that nanoporous CNTs as produced by electron irradiation in a hydrogen atmosphere could be an effective H2 storage medium, allowing the access to the CNT inner space.

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DO - 10.1103/PhysRevB.80.075421

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