Theoretical Study of Hydrogen Storage on some transition metals doped heterofullerene

Abstract

This thesis presents a theoretical study of the interaction between some of the transition metals doped heterofullerene to obtain the best storage capacity of hydrogen on the heterofulleren 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 Ni-doped C59X (X = B, N) heterofullerene and on Ni-doped C58BXNY (X+Y=2) heterofullerene.

Chapter 1, includes a brief introduction for the different methods used to store hydrogen, the use of homogeneous fullerene (C60), and the heterofullerene to store hydrogen.

In chapter 2, a theoretical review for the basic molecular electronic structure methods (Hartree - Fock and density functional theory) are given.

In chapter 3, a literature survey in the field of study is given.

In chapter 4, hydrogen storage reactions on Ni-C_59 BandNi-C_59 N heterofullerene are 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 capacit