1. Magnesium Hydride Doped on Single-Walled Carbon Nanotubes for Hydrogen Adsorption.
- Author
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Pandyan, R. Kodi, Seenithurai, S., Kumar, S. Vinodh, and Mahendran, M.
- Subjects
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MAGNESIUM hydride , *DOPING agents (Chemistry) , *SINGLE walled carbon nanotubes , *HYDROGEN absorption & adsorption , *DENSITY functional theory - Abstract
The magnesium hydride (MH)-doped carbon nanotubes (CNTs) are studied by density functional theory (DFT). MH is doped at three different sites of CNTs and the corresponding binding energies have been calculated. The hydrogen adsorption binding energies on these structures have been determined. The binding energy of adsorption for third and fourth H2molecule addition is exactly nearer to the applicable target, for achieving room temperature kinetics. The H site on CNT is the effective site for MH doping compared to other sites. The storage capacity of H2molecules, when five H2molecules are adsorbed on MH is 1.6wt%. It is shown that MH doped at various sites of CNT can be used as a good hydrogen storage medium at ambient temperatures. [ABSTRACT FROM PUBLISHER]
- Published
- 2015
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