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Identifier |
000450489 |
Title |
Θεωρητική μελέτη προσρόφησης αμμωνίας σε νανοπορώδη υλικά |
Alternative Title |
Theoretical study of ammonia adsorption in nanoporous materials |
Author
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Σταύρογλου, Γεώργιος Κ.
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Thesis advisor
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Φρουδάκης, Γεώργιος
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Reviewer
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Τρικαλίτης, Παντελής
Στρατάκης, Μανώλης
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Abstract |
Clean atmosphere is one of the most important human necessities. On a worldwide level, there is awareness about the air quality and numerous pollutants are evaluated regarding the risk they involve to the public health. Among these pollutants is the ammonia, a toxic gas that involves risks related to human health and environment. On the other hand, NH3 is a widely used chemical in industry and it can be also used as a fuel. These reasons motivated this work, where adsorption of gaseous ammonia was studied on nanoporous materials. In particular, the interaction of NH3 with a range of 48 strategically selected functional groups was investigated. Density Functional Theory (DFT) was selected for the calculations along with the PBE functional and the def2-TZVP basis set. Moreover, counterpoise method (cp) was applied in order to correct the basis set superposition error (BSSE) of the results. At the beginning, a range of different arrangements of ammonia over functional groups was examined, accepting the most energetically stable structures. Electrostatic potential maps (EPMs) and redistribution of electron density plots had guiding role in order to find the global minimum energy structures and for the interpretation of the results as well. Further investigation was applied to the top three functional groups (-O2Mg, -OLi and -NHSO3H) by employing Grand Canonical Monte Carlo simulations in order to estimate the adsorption capacity of modified materials with these functional groups and to be compared with the corresponding unmodified materials and finally conclude insights regarding to the enhancement of ammonia uptake because of the modification. The materials that were used as platforms on which the functional groups were employed are the IRMOF-74-III(Mg) (-OLi και -NHSO3H) and the CCOF-16 (-O2Mg).
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Language |
Greek, English |
Subject |
Covalent Organic Framework (COFs) |
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Density Functional Theory (DFT) |
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Grand Canonical Monte Carlo |
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Metal Organic Framework (MOFs) |
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Αμμωνία |
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Θεωρία Συναρτησιακoύ Πυκνότητας (DFT) |
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Μεταλλοργανικά Πλαίσια (MOFs) |
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Ομοιοπολικά οργανικά πλαίσια (COFs) |
Issue date |
2022-11-24 |
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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Permanent Link |
https://elocus.lib.uoc.gr//dlib/c/e/6/metadata-dlib-1660894464-197329-4138.tkl
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Views |
339 |
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