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Identifier 000288871
Title Θεωρητική Μελέτη Αποθήκευσης Υδρογόνου σε Νανοϋλικά
Alternative Title Theoretical Study of Hydrogen Storage in Nanomaterials
Author Μπουρμπάκης, Ιωάννης
Thesis advisor Φρουδάκης, Γεώργιος
Abstract In this study we investigated systematically the hydrogen storage in nanomaterials by using high level ab-initio methods and computational techniques. Firstly, we evaluated the performance of several functionals within the Density Functional Theory (DFT) in describing the interaction between the molecular hydrogen and the Carbon NanoTubes (CNTs) walls. For purposes of comparison we also used post Hartree-Fock methods that treat in a different way the electron correlation. Furthermore, we investigated the H2 interaction with CNTs, Boron-Nitride NanoTubes (BNNTs), Silicon-Carbon NanoTubes (SiCNTs) and Carbon NanoScrolls (CNSs). In addition, the interaction of molecular hydrogen with alkali doped carbon nanotubes and nanoscrolls was also investigated. The obtained results can be summarized as follows: a) Molecular hydrogen is weakly bounded on CNTs walls (physisorption). By increasing the nanotubes diameter the binding energy of hydrogen also increases. Despite this fact, CNTs cannot store hydrogen efficiently in their walls. b) Molecular hydrogen interacts stronger with alkali doped CNTs, SiCNTs and BNNT than with pure CNTs. c) Alkali metal atoms preferably bind on structural defects of CNTs. Haeckelite nanotubes (defective nanotubes) are preferable materials for lithium storage than the CNTs (application on Lithium batteries). d) The alkali doping of CNSs and the increment of their intralayer distances, create sites that hydrogen can be bound with increased binding energy values than the ones observed for the CNTs.
Language Greek
Subject Ab-initio
Alkali doping
Density functional theory
Hydrogen storage
Nanomaterials
Nanotubes
Αποθήκευση υδρογόνου
Εμπλουτισμός με αλκάλια
Θεωρία της πυκνότητας ηλεκτρονίων
Νανοσωλήνες
Νανοϋλικά
Πρώτες αρχές
Issue date 2006-07-26
Collection   School/Department--School of Sciences and Engineering--Department of Chemistry--Doctoral theses
  Type of Work--Doctoral theses
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