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Identifier |
000447092 |
Title |
Θεωρητική μελέτη προσρόφησης μονοξειδίου του άνθρακα σε μεταλλοοργανικά σκελετικά υλικά με μεθόδους πολλαπλής κλίμακος |
Alternative Title |
Multiscale theoretical study of carbon monoxide adsorption in metal organic frameworks |
Author
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Λίβας, Χαράλαμπος Γ.
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Thesis advisor
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Φρουδάκης, Γεώργιος
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Reviewer
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Τρικαλίτης, Παντελής
Ρεμεδιάκης, Ιωάννης
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Abstract |
The last decade the climate change problem is at the top of the issues that challenge humanity. The removal of toxic and pollutant gases from the atmosphere plays a key role in tackling climate change.[1] Of course the chemical industry has also showed interest towards this problem.[2] In the present work, we studied the interaction strength of CO with a set of 42, strategically selected, functional groups. These functional groups can be incorporated in MOF linkers and increase the adsorption of Carbon monoxide in the MOF. The level of theory we used was MP2 and the basis set was 6-311++G**. At the beginning, we started from various different initial configurations of the gase over the functional groups, finally distinguishing the most favorable, energetically wise. Among the forty-three functional groups, the highest interaction energy with CO was found for –OSO3H (-19,4 kJ/mol), which is almost 4 times larger than the corresponding binding energy for benzene (-5,4 kJ/mol). All results were corrected for basis set superposition error (BSSE) using the counterpoise method. In addition electrostatic potential maps and electron redistribution density plots, were generated to understand the nature of the interaction between the two monomers. The best functional groups were tested for their ability to capture CO at 298K for a wide pressure range by performing GCMC simulations.
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Language |
Greek |
Subject |
Ab-initio |
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Carbon monoxide |
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Grand Canonical Monte Carlo |
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Metal organic framework |
Issue date |
2022-07-28 |
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/7/f/6/metadata-dlib-1648047587-223123-23313.tkl
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Views |
373 |