Self-assembling of hydrogen superadsorbate in single-walled carbon nanotubes

• Published in: Superlattices and microstructures Vol. 46; no. 1; pp. 384 - 386
• Main Authors: Beznosyuk, S.A., Maslova, O.A., Fomina, L.V., Zhukovsky, M.S.
• Format: Journal Article
• Language: English
• Published: Elsevier Ltd 01.07.2009
• Subjects: Bi-radical; Carbon; Carbon nanotube; Density; Hydrogen storage; Hydrogen superadsorbate; Modeling; Nanocomposites; Nanomaterials; Nanostructure; Single wall carbon nanotubes; Sorption; Bi-radical; Carbon nanotube; Hydrogen superadsorbate; Modeling
• ISSN: 0749-6036; 1096-3677
• DOI: 10.1016/j.spmi.2008.10.006

The hydrogen-adsorption and storage mechanism in single-walled carbon nanotubes are investigated by use of the nonlocal density functional method. Within the limits of the methods of quantum-field chemistry a new quantum-sized mechanism of uncommonly high hydrogen sorption by carbon nanotubes is suggested. The possibility of hydrogen uptake by nanotubular carbon is determined by the appearance of many-particle contact exchange forces between hydrogen bi-radicals H ↑–H ↓ in the superadsorbate. It is shown that taking into consideration the bi-radical nanosystem spin-dependent interatomic potentials in simulations lead to significant changes of the energy process quality of hydrogen sorption. According to calculation in a case of about 7 mass% concentration the hydrogen bi-radical’s adsorbate on the internal surface of the single-walled carbon nanotube is thermodynamically stable.