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Identifier 000410404
Title Θεωρητική μελέτη προσρόφησης υδρόθειου σε μέταλλο-οργανικά σκελετικά υλικά
Alternative Title Theoretical study of hydrogen sulfide sorption in metal organic frameworks
Author Τσάναϊ, Μαρία
Thesis advisor Φρουδάκης, Γεώργιος Ε.
Abstract Over the past years, natural gas has secured its vital role in every aspect of the world development, particularly its role to replace coal and oil. Nowadays, the public do not only need the energy for their living but most of all they want a better choice for environment. Hydrogen Sulfide (H2S) is an important gas for both industrial and biomedical applications. Recent studies have revealed that H2S is an important regulatory mediator in the human body, although exposure to >100 ppm H2S can even threaten human life. H2S is a toxic gas and its removal from various process fluids is at importance due to its high corrosiveness and Nanoporous Materials and especially Metal-Organic Frameworks can be used to capture it. The knowledge of the interactions of hydrogen sulfide within MOF can be useful in designing MOF materials with the desired properties. The ability of organic linkers to incorporate functional groups in their structure can play a key role in the efficient capture of H2S. A set of forty-four different functional groups was considered and the nature of H2S interaction with them was explored by performing quantum mechanical calculations. Electrostatic potential maps were presented for the substituents and density’s redistribution maps for the dimer systems were also designed. The aim is to find substituted benzene rings, which have enhanced interaction with the hydrogen sulfide related to benzene. Moreover, Grand Canonical Monte Carlo simulations were employed in order to quantify the results obtained from quantum mechanical calculations, by predicting the adsorption isotherms of H2S at 300 K and pressures up to 80 bar. IRMOF topology was used as a template in order to examine the effect of the functionalization of the organic linker on H2S adsorption properties.
Language Greek
Subject Adsorption
Issue date 2017-07-21
Collection   School/Department--School of Sciences and Engineering--Department of Chemistry--Post-graduate theses
  Type of Work--Post-graduate theses
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