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ارزیابی ساختار سه بعدی گرافن برای افزایش درصد وزنی جذب در ذخیره سازی هیدروژن
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ارزیابی ساختار سه بعدی گرافن برای افزایش درصد وزنی جذب در ذخیره سازی هیدروژن

قنبری، محمد Ghanbari, Mohammad

Assessment of 3-Dimensional Structure of Graphene Nanostructures for Increasing Hydrogen Storage Capacity

Ghanbari, Mohammad | 2021

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  1. Type of Document: M.Sc. Thesis
  2. Language: Farsi
  3. Document No: 53850 (46)
  4. University: Sharif University of Technology
  5. Department: Energy Engineering
  6. Advisor(s): Saboohi, Yadollah
  7. Abstract:
  8. In this dissertation, Hydrogen storage in the solids based was investigated. The carbon-based structure used is the graphene that decorated with metal atoms to increase intermolecular interactions and increase the adsorption weight capacity. The structure of graphene has been considered due to its properties such as low density, high heat transfer coefficient and high specific surface area. Initially, the structure of pure graphene was investigated using the molecular dynamics method for hydrogen storage and it was shown that the interaction between hydrogen molecules and pure graphene is very weak and it can’t be a good option for use in cars. Then, the structures of graphene reinforced with metal atoms of titanium, palladium, calcium and platinum were investigated using the density functional theory method and it was shown that the structure of calcium-graphene have better adsorption energy than other structures. Also, the structure of graphene reinforced with calcium-palladium metal atoms shows a higher number of hydrogen molecules than other composite structures. The amount of adsorption energy obtained for this structure is in the range of 0.2-0.4 electron volts, which reversibly smoothes the adsorption of hydrogen molecules
  9. Keywords:
  10. Hydrogen Storage ; Density Functional Theory (DFT) ; Molecular Dynamic Modeling ; Graphene Decorated with Metal Atoms ; Adsorption Weight Capacity

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