الفهرس 
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Abstract
Summary
This thesis deals with a comparative theoretical study of hydrogen adsorption on some transition metals decorated nanostructures: SiC, GeC, and SnC to obtain the best storage capacity of hydrogen on the nanocones, nanotubes, and nanocone sheets by applying ab initio calculations using Gaussian system, Gauss View, and Gauss Sum. Density functional calculations are used in the theoretical study of hydrogen storage on SiC, GeC, and SnC nanocones functionalized with nickel, on nickel and palladium decorated metal carbide nanotubes, and on Ni decorated SiC, GeC, and SnC nanocone sheets.
Chapter1, contains a brief introduction to hydrogen, allotropes of carbon, Carbon nanotubes, nanocones, nanocone sheets, and the advantages of using SiC, GeC, and SnC to store hydrogen.
In chapter 2, the theoretical review of the basic molecular electronic structure methods (Hartree - Fock and density functional theory) is given.
In chapter 3, the important literature survey about the current study are given.
In chapter 4, hydrogen storage in SiC, GeC, and SnC nanocones functionalized with nickel is investigated by using the density functional theory (DFT) calculations. The adsorption energies of the hydrogen molecules are calculated as well as the calculation of the maximum storage capacity of the hydrogen. The counterpoise correction is employed to reduce basis set superposition error (BSSE) and also calculated the desorption temperature (T_d). The hydrogen storage of the irreversible 2H2-Ni-SiCNC, 2H2-Ni-GeCNC, and 1H2-Ni-SnCNC and reversible 3H2-Ni-SiCNC, 3H2-Ni-GeCNC, and 2H2-Ni-SnCNC interactions are characterized in terms of densities of states (DOS), partial densities of states (PDOS), Frontier orbital isosurface plots and electrophilicity.
In chapter 5, the comparative study of hydrogen storage on nickel and palladium-decorated metal carbide nanotubes is investigated by using the density functional theory (DFT) calculations. The adsorption energies of the hydrogen molecules are calculated as well as the calculation of the maximum storage capacity of the hydrogen. The counterpoise correction is employed to reduce basis set superposition error (BSSE) andalsocalculated the desorption temperature (T_d). The hydrogen storage of the irreversible interactions 1H2-Pd-MCNT) M=Si, Ge, and Sn(, and 1H2-Ni-MCNT ) M=Si, Ge, and Sn) and reversible 2H2-Pd-MCNT )M=Si, Ge, and Sn(, and 2H2-Ni-MCNT) M=Si, Ge, and Sn) interactions are characterized in terms of densities of states (DOS), partial densities of states (PDOS), Frontier orbital isosurface plots, Gibbs free energy changes (∆Ga), Polarizability and hyperpolarizability, and infrared (IR), Raman (R).
In chapter 6, hydrogen storage on Ni-decorated SiC, GeC, and SnC nanocone sheets is investigated by using the density functional theory (DFT) calculations. The adsorption energies of the hydrogen molecules are calculated as well as the calculation of the maximum storage capacity of the hydrogen. The counterpoise correction is employed to reduce basis set superposition error (BSSE) and also calculated the desorption temperature (T_d). The hydrogen storage of the irreversible interactions 3H2-Ni-SiCNCS, 2H2-Ni-GeCNCS, and 1H2-Ni-SnCNCS and reversible 4H2-Ni-SiCNCS, 3H2-Ni-GeCNCS, and 2H2-Ni-SnCNCS interactions are characterized in terms of densities of states (DOS), partial densities of states (PDOS), Frontier orbital isosurface plots, electrophilicity, pairwise and non-pairwise additivity, Polarizability and hyperpolarizability, infrared (IR), Raman (R), and molecular electrostatic potentials (MEPs).