الفهرس 
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Abstract
This work is classified as follows:
Hydrogen is abundant, uniformly distributed throughout the
Earth`s surface and its oxidation product (water) is environmentally benign. Owing to these features, it is considered as an ideal
synthetic fuel for new energetic matrix (renewable, secure and
environmentally friendly) that could allow a sustainable future
development. However, for this prospect to become a reality,
efficient ways to produce, transport and store hydrogen still need to
be developed. In this thesis, theoretical studies of a number of
potential hydrogen storage materials have been performed using
Hartree Fock (HF) and Density Functional (DFT) theories with
applying 3-21G and 6-31G basis sets. The hydrogen storage in two
different types of carbon materials, pristine- graphite and carbon
(5.5) nanotubes, will be investigated. Then, we will explore the role
of defects and doping on the cavity of hydrogen storage. Therefore,
we will study isolated, mono- and di- vacancy defected graphite and
(5.5) carbon nanotubes. The effect of boron and nitrogen doping in
graphite and (5.5) carbon nanotubes will be also studied. Mulliken
analysis, electron distribution and molecular orbitals will be applied
to analyze the obtained results.