Model Development for the Evaluation of Hydrogen Storage Capacity in Hybrid Nanostructures, Ph.D. Dissertation Sharif University of Technology ; Saboohi, Yadollah (Supervisor) ; Ghofrani, Mohammad Bagher (Supervisor)
Abstract
In the present work storage of hydrogen molecules in hybrid nanostructures has been evaluated. Hybrid nanostructures consist of carbon structure bases which have been doped by metal atoms. Carbon structures used in this thesis include graphene and metal organic frameworks (MOFs). Carbon structures have superior properties such as very low density, while metal atoms are considered to enhance the interactions and increase the hydrogen storage capacity. In the first step of the work, Monte Carlo method was applied to model the system. To develop the Monte Carlo method for hydrogen adsorption on graphene sheets, Feynman-Hibbs corrections were added to Lennard-Jones potential. However in the next...
Cataloging briefModel Development for the Evaluation of Hydrogen Storage Capacity in Hybrid Nanostructures, Ph.D. Dissertation Sharif University of Technology ; Saboohi, Yadollah (Supervisor) ; Ghofrani, Mohammad Bagher (Supervisor)
Abstract
In the present work storage of hydrogen molecules in hybrid nanostructures has been evaluated. Hybrid nanostructures consist of carbon structure bases which have been doped by metal atoms. Carbon structures used in this thesis include graphene and metal organic frameworks (MOFs). Carbon structures have superior properties such as very low density, while metal atoms are considered to enhance the interactions and increase the hydrogen storage capacity. In the first step of the work, Monte Carlo method was applied to model the system. To develop the Monte Carlo method for hydrogen adsorption on graphene sheets, Feynman-Hibbs corrections were added to Lennard-Jones potential. However in the next...
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