Results - Details
Search command : Author="Τρικαλίτης"
And Author="Παντελής"
Current Record: 20 of 72
|
Identifier |
000434022 |
Title |
Multi scale investigation of hydrogen adsorption in metal-organic frameworks |
Alternative Title |
Θεωρητική μελέτη προσρόφησης υδρογόνου σε μεταλλο-οργανικά σκελετικά υλικά με μεθόδους πολλαπλής κλίμακος |
Author
|
Γιάππα, Ραφαέλα Μαρία Ι.
|
Thesis advisor
|
Φρουδάκης, Γεώργιος
|
Reviewer
|
Τρικαλίτης, Παντελής
Στούμπος, Αθανάσιος
|
Abstract |
Nowadays humanity is facing two urgent, interconnected problems; the exhaust of conventional
energy resources and the need to reduce CO2 emissions and move towards a sustainable carbon
emission free economy. Within the scope of sustainability, hydrogen economy presents a
possible solution to both problems. Hydrogen is a completely clean, non-toxic burning fuel
which when consumed in a fuel cell, the only by-product is pure water. Fuel-cell technology is
currently under intensive research and development in view of the expected benefits in facing
the environmental problems and the gradual depletion of conventional fuel reserves. The main
obstacle for the commercial development of fuel-cell powered vehicles is the efficient hydrogen
storage. Among the existing technologies, an alternative way of storing hydrogen is the
adsorption in porous materials, such as Metal Organic Frameworks (MOFs). Many different
strategies have been up-to-date employed to enhance the hydrogen storage capacity of MOFs.
Τhe objective in this project is to design new materials that have improved sorption capacities
through enhancing their interaction with H2.
Within the scope of the multiscale approach, we investigate in silico the H2 capacity
enhancement in several MOF-type nanomaterials, when these are properly functionalized with
a variety of chemical species. Driven by the fact that the organic linkers of most MOFs have
aromatic backbones such as benzene, we screen simple aromatic systems of the form C6H5X
(where X stands for different functional groups) for their binding strength towards hydrogen.
Ab initio calculations are employed to calculate the binding energy and favorable positions of
hydrogen with a series of strategically selected functionalized benzenes. Subsequently, GCMC
calculations with model potentials derived from the ab initio calculations, are employed to study
the trend obtained from the meticulous ab initio search. The results from our bottom-up
approach lead us to conclude that this functionalization strategy can be applied to various
porous materials (MOFs, COFs, etc.), in order to enhance their hydrogen storage performance,
especially at cryogenic temperatures.
|
Language |
English |
Subject |
Ab initio |
|
Fuel-cells |
|
Functionalization |
|
GCMC |
|
Hydrogen storage |
|
MOFs |
|
Multi-scale |
|
Sustainability |
|
Ανανεώσιμες πηγές ενέργειας |
|
Κυψελίδες καυσίμου |
|
Λειτουργικές ομάδες |
|
Μέθοδοι πολλαπλής κλίμακας |
|
Μεταλλοοργανικά σκελετικά υλικά |
|
Υδρογόνο |
Issue date |
2020-11-27 |
Collection
|
School/Department--School of Sciences and Engineering--Department of Chemistry--Post-graduate theses
|
|
Type of Work--Post-graduate theses
|
Permanent Link |
https://elocus.lib.uoc.gr//dlib/e/3/a/metadata-dlib-1605690913-173573-668.tkl
|
Views |
387 |