Title page for etd-0119112-123446


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URN etd-0119112-123446
Author Li-Fan Huang
Author's Email Address No Public.
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Department Mechanical and Electro-Mechanical Engineering
Year 2011
Semester 1
Degree Master
Type of Document
Language zh-TW.Big5 Chinese
Title Hydrogen storage and delivery mechanism of metal nanoclusters on a nanosheet
Date of Defense 2012-01-13
Page Count 100
Keyword
  • Rh nanocluster
  • boron nitride sheet
  • graphene
  • Density functional theory
  • Molecular dynamics
  • hydrogen storage
  • Abstract In this study, we used the Density functional theory (DFT) and Molecular dynamics (MD) to obtain the suitable hydrogen storage structure of Rh nanoclusters on the boron nitride sheet and Li atoms on the graphene. The reason of studying two type of nanoparticles is that there are two adsorption method in hydrogen storage, such as the adsorption of hydrogen molecules and hydrogen atoms. Using Rh nanoclusters on the boron nitride sheet to store hydrogen belong to the adsorption of hydrogen atoms. Using Li atoms on the graphene to store hydrogen belong to the adsorption of hydrogen molecules. We use these two models to simulate the hydrogen storage in this study. There were four parts in this study:
    The first part:
    The Density functional theory is utilized to obtain the configuration and corresponding energy of Rh nanoclusters, boron nitride sheet, Rh nanoclusters adsorbed on the boron nitride sheet, Li atoms adsorbed on the graphene, hydrogen adsorbed on the graphene and hydrogen adsorbed on the Li atoms. Then, we use the Force-matching method (FMM) to modify the parameters of potential function by the reference data which are obtained by Density functional theory. Finally, we use the modified parameters of potential function to perform Molecular dynamics in this study.
    The second part:
      In this part, the dynamical behavior of Rh nanoclusters with different sizes on the boron nitride sheet are investigated in temperature-rise period. The migration trajectory, square displacement and mean square displacement of the mass center of the Rh nanoclusters are used to analyze the dynamics behavior of Rh nanoclusters on the boron nitride sheet.
    The third part:
      In this part, the pristine graphene and graphen with Li atoms are investigated the efficiency of hydrogen storage at different temperature and pressure. In order to obtain the temperature (77K and 300K) and pressure effect of hydrogen storage, the densimetric distribution and gravimetric capacity (wt%) are analyzed.
    The fourth part:
      The Molecular dynamics is utilized to study the hydrogen storage and delivery when the distance between two graphene is different. Then, the temperature effect (77K and 300K) of hydrogen storage, the gravimetric capacity (wt%) are analyzed. In addition, the gravimetric capacity (wt%) of hydrogen delivery are also analyzed in the larger system space at 300K.
    Advisory Committee
  • Che-Hsin Lin - chair
  • Cheng-Tang Pan - co-chair
  • Shiao-Wei Kuo - co-chair
  • Shin-Pon Ju - advisor
  • Files
  • etd-0119112-123446.pdf
  • indicate access worldwide
    Date of Submission 2012-01-19

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