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Identifier 000352001
Title Μελέτη της αλληλεπίδρασης ατομικού και μοριακού υδρογόνου με νανοδομές άνθρακα
Alternative Title Study of the interaction of atomical and molecular hydrogen with carbon nanostructures
Author Δημητρακάκης, Γεώργιος Κ.
Thesis advisor Φρουδάκης, Γεώργιος
Abstract The purpose of this dissertation is to study the interaction of atomic and molecular hydrogen with carbon nanostructures. For this purpose several different computational programs were used, in order to perform first principles (ab – initio) calculations in the systems which were under investigation. Initially, a brief report on the energy problem that we are facing as well as the effects on the environment from the thoughtless use of energy sources is presented. As natural solution to all the above problems the use of hydrogen as an energy carrier is suggested. Next, the problems that are preventing hydrogen from being used widely are analyzed as well as the available solutions. The most promising answer to the problem is the use of carbon based nanomaterials. Therefore, a thorough discussion on carbon is performed. Carbon’s elemental properties, importance and also the various forms that can attain not only in solid state but also in nanostructured configurations, are explained. The theoretical background on which the calculations were based is introduced next. After completely understanding theory it is essential to move on to the results section. Hydrogen’s interaction was evaluated on the following carbon nanostructures: a) Pristine, Deformed and lithium doped Carbon Nanotubes, b) Pillared Graphene, c) Fullerenes intercalated in Graphene, d) Pillared Graphene with Siloxane and e) Carbon nanotube’s network nanostructures.
Language Greek
Subject Carbon Nanotubes
Computational Chemistry
Density Functional Theory and Monte – Carlo simulation
Fuel Cells
Gas Absorption
Hydrogen storage
Nanotechnology
Pillared Graphene
Αποθήκευση Υδρογόνου
Θεωρία Συναρτησιακού Πυκνότητας και προσομοίωση Monte – Carlo
Κυψελίδες Kαυσίμου
Νανοσωλήνες Άνθρακα
Νανοτεχνολογία
Προσρόφηση Αερίων
Υπολογιστική Χημεία
Υποστυλωμένο Γραφένιο
Issue date 2009-09-14
Collection   School/Department--School of Sciences and Engineering--Department of Chemistry--Doctoral theses
  Type of Work--Doctoral theses
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