Hydrogen adsorption on hexagonal silicon nanotubes

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We present a first-principles study of geometrical structure and energetics of hydrogen adsorbed on hexagonal single-walled silicon nanotubes (SiNTs). The adsorption behaviors of hydrogen molecules in SiNTs are investigated. The binding energies for the most stable physisorbed configurations are calculated to be less than 0.1 eV. The energy barriers are also investigated for dissociation of H2 molecules. Finally, we consider encapsulation of H2 molecules in SiNTs. The possibility of SiNTs as hydrogen storage materials is discussed.

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Materials Science

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http://salesiana.dossiersoluciones.com/handle/123456789/215265

Consulte el texto completo en el siguiente enlace:

https://arxiv.org/abs/0901.1029
 http://arxiv.org/abs/0901.1029
 Solid State Communications 148, 469 (2008)

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arXiv