الفهرس | Only 14 pages are availabe for public view |
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. |