Your browser does not support JavaScript!

Home    Search  

Results - Details

Search command : Author="Τρικαλίτης"  And Author="Παντελής"

Current Record: 10 of 68

Back to Results Previous page
Next page
Add to Basket
[Add to Basket]
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 Λίβας, Χαράλαμπος Γ.
Thesis advisor Φρουδάκης, Γεώργιος
Reviewer Τρικαλίτης, Παντελής
Ρεμεδιάκης, Ιωάννης
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.
Language Greek
Subject Ab-initio
Carbon monoxide
Grand Canonical Monte Carlo
Metal organic framework
Issue date 2022-07-28
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/7/f/6/metadata-dlib-1648047587-223123-23313.tkl Bookmark and Share
Views 339

Digital Documents
No preview available

Download document
View document
Views : 2