Theoretical study of atomic hydrogen diffusion on the surface of carbon nanotubes of various diameters and chiralities

Тип публикации: статья из журнала

Год издания: 2007

Ключевые слова: Carbon nanotubes, Hydrogen storage, Potential barriers

Аннотация: Density functional theory calculations in a basis of plane waves were preformed to determine diffusion process characteristics for atomic hydrogen chemically adsorbed on the surface of (5,5), (8,8) and (8,0) single-walled carbon nanotubes. It has been determined that carbon nanotubes can be used for the storage hydrogen in a chemically bound atomic state. The saturation process of carbon nanotubes with hydrogen should be carried out at high temperatures and in the presence of catalyst that would decompose hydrogen into atomic form. High temperatures aid the diffusion process leading to uniform distribution of hydrogen atoms on carbon nanotube surface. At standard temperatures the migration of hydrogen atom on the nanotube surface is hindered significantly. Copyright © 2007 BioChem Press.

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Издание

Журнал: Internet Electronic Journal of Molecular Design

Выпуск журнала: Vol. 6, Is. 9

Номера страниц: 302-310

ISSN журнала: 15386414

Авторы

  • Kuzubov A.A. (Siberian State Technological University, Krasnoyarsk, 660049, Russian Federation, Siberian Federal University, Institute of the Arts and Natural Sciences, Krasnoyarsk, 660041, Russian Federation, Kirensky Institute of Physics, Siberian Divi)
  • Avramov R.P. (Siberian Federal University, Polytechnic Institute, Krasnoyarsk, 660074, Russian Federation)
  • Raimova M.A. (Siberian Federal University, Institute of the Arts and Natural Sciences, Krasnoyarsk, 660041, Russian Federation)
  • Kozhevnikova T.A. (Siberian Federal University, Institute of the Arts and Natural Sciences, Krasnoyarsk, 660041, Russian Federation)
  • Milyutina J.M. (Siberian Federal University, Institute of the Arts and Natural Sciences, Krasnoyarsk, 660041, Russian Federation)
  • Krasnov P.O. (Siberian State Technological University, Krasnoyarsk, 660049, Russian Federation, Kirensky Institute of Physics, Siberian Division, Russian Academy of Sciences, Krasnoyarsk, 660036, Russian Federation)

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