Computational studies of host-guest interactions in zeolites

Duration: 02/2014 to 01/2018 in the Central Research scheme "Materials Research" of the University of Bremen

Project description:

The aim of this project is the development of a better understanding of host-guest interactions in zeolites by means of computational chemistry methods at various theoretical levels. Special emphasis is placed on the relationships between structure, bonding, and properties. In the first part of the project, dispersion-corrected density-functional theory (DFT) calculations will be employed to study the structure and bonding of water molecules and ammonium cations in zeolites. The computational results will be validated against experimentally obtained structures, and different possibilities to gather insights into the chemical bonding will be explored. A second part of the project will address the prediction of macroscopic, rather than microscopic, properties, using grand-canonical Monte Carlo simulations to model the adsorption of water and other polar guest molecules in zeolites. This study is motivated by the potential application of zeolites as adsorbents in thermal energy storage using water adsorption/desorption cycles. Finally, extensive DFT calculations will be performed to predict the elastic properties of zeolites, focussing on the influence of framework topology, framework composition, and nature and content of cations and guest molecules.

CV Michael Fischer

2007: Diploma in Mineralogy/Crystallography (Dipl.-Min.), University of Hamburg

2011: Dr. rer. nat., Institute of Inorganic Chemistry, University of Hamburg

02/2012 to 01/2014: Post-doctoral research associate, Department of Chemistry, University College London


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