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| Identifier |
000370037 |
| Title |
Σχεδίαση νέων νανο-πορωδών υλικών για αποθήκευση υδρογόνου |
| Alternative Title |
Designing new nanoporous materials for hydrogen storage |
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Author
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Στεργιαννάκος, Ταξιάρχης
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Thesis advisor
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Φρουδάκης, Γεώργιος
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| Abstract |
At the first part of our study we examined by means of multiscale theoretical techniques the ability of Mg+2 to enhance H2 storage in metal – organic frameworks. Ab initio calculations showed that Mg+2 increases more than five times the interaction energy between the hydrogen molecules and the new proposed organic linker of the MOF reaching the value of 4.73 kcal/mol. The substituted group of the linker may host up to five hydrogen molecules with an average interaction energy of 3.1 kcal/mole per H2 molecule. GCMC atomistic simulations verified that the proposed material can be qualified among the highest adsorbing materials for volumetric storage of H2, especially at ambient conditions. This functionalization strategy can be applied in many different framework structures to enhance their gas storage abilities.
At the second part of this study we have designed a new MOF structure with a corrole-based carboxylate bridging ligand acting as primary organic building block and we examined the ability to enhance HH2 storage in Metal-Organic Frameworks. Ab-initio calculations showed that Li doping increase the interaction energy between the hydrogen molecules and the new proposed Li doped corrole linker compared to the undoped one, reaching the value of 3.58 kcal∙mol-1 for the first hydrogen molecule. Li doped corrole linker may host up to ten hydrogen molecules in both the convex and the concave side. GCMC atomistic simulations verified that the proposed Li doped material shows higher adsorption capacities than the non doped material, which are more pronounced at low pressures.
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| Language |
Greek |
| Subject |
Abinitio |
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Metal organic frame works |
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Physiorption |
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Μεταλλο-οργανικά σκελετικά νανοπορώδη υλικά |
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Πρώτες αρχές |
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Υδρογόνο |
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Φυσιορόφηση |
| Issue date |
2011-02-10 |
| Collection
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School/Department--School of Sciences and Engineering--Department of Chemistry--Post-graduate theses
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Type of Work--Post-graduate theses
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| Views |
533 |
Σχεδίαση νέων νανο-πορωδών υλικών για αποθήκευση υδρογόνου
