Çok parçacıklı sistemlerin geometri optimizasyonu için parelel kod geliştirilmesi: nano-sistemlerde hidrojen depolama ve nano ölçekli mıknatıs yapılarının incelenmesi uygulamaları

TÜBİTAK TBAG Proje01.07.200

Nano sistemlerin hidrojen depolama kapasitesi: molecular-dinamik simulasyonları

In recent decades, tremendous efforts have been made to obtain high hydrogen storage capacity in a stable configuration. In the literature there are plenty of experimental works investigating different materials for hydrogen storage and their storage values. In the first part of this thesis the available literature data have been collected and tabulated. In addition to the literature survey the hydrogen storage capacity of carbon nanotubes and carbon nanotubes doped with boron nitride (CBN nanotubes) with different chirality have been investigated by performing quantum chemical methods at semiempirical and DFT levels of calculations. It has been found that boron nitrite doping increases the hydrogen storage capacity of carbon nanotubes. Single wall carbon nanotubes (SWNT) can be thought as formed by warping a single graphitic layer into a cylindrical object. SWNTs attract much attention because they have unique electronic properties, very strong structure and high elastic moduli. The systems under study include the structures C(4,4), H2@C(4,4), C(7,0), C(4,0), and the BN doped C(4,4), H2@C(4,4), 2H2@C(4,4), C(7,0), H2@C(7,0), 2H2@C(7,0). Also, we have investigated adsorption and desorption of hydrogen molecules on BN doped coronene models by means of theoretical calculations.M.S. - Master of Scienc

Enhancement of H-2 Storage in Carbon Nanotubes via Doping with a Boron Nitride Ring

Hydrogen storage capacity of carbon nanotubes with different chirality have been investigated by performing quantum chemical methods at semiempirical and DFT levels of calculations. It has been found that boron nitrite substitutional doping increases the hydrogen storage capacity of carbon nanotubes