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Identifier |
000288871 |
Title |
Θεωρητική Μελέτη Αποθήκευσης Υδρογόνου σε Νανοϋλικά |
Alternative Title |
Theoretical Study of Hydrogen Storage in Nanomaterials |
Author
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Μπουρμπάκης, Ιωάννης
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Thesis advisor
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Φρουδάκης, Γεώργιος
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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.
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Language |
Greek |
Subject |
Ab-initio |
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Alkali doping |
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Density functional theory |
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Hydrogen storage |
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Nanomaterials |
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Nanotubes |
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Αποθήκευση υδρογόνου |
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Εμπλουτισμός με αλκάλια |
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Θεωρία της πυκνότητας ηλεκτρονίων |
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Νανοσωλήνες |
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Νανοϋλικά |
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Πρώτες αρχές |
Issue date |
2006-07-26 |
Collection
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School/Department--School of Sciences and Engineering--Department of Chemistry--Doctoral theses
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Type of Work--Doctoral theses
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Permanent Link |
https://elocus.lib.uoc.gr//dlib/e/0/6/metadata-dlib-2006mpourmpakis.tkl
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Views |
423 |