Dr. Michael Fischer
Postdoctoral research associate
Crystallography Group, Department of Geosciences, University of Bremen
GEO Building, room 1360
Phone: +49-421-218 65163
2002 to 11/2007:
Studies of Mineralogy/Crystallography, University of Hamburg (Dipl.-Min.)
01/2008 to 12/2011:
PhD in Inorganic Chemistry, University of Hamburg (Dr. rer. nat.)
02/2012 to 01/2014:
Post-doctoral research associate, Department of Chemistry, University College London
(individual project funded by the German Research Foundation, DFG project Fi 1800/1-1)
Post-doctoral research associate, Crystallography Group, Department of Geosciences, University of Bremen
My research interests lie at the interface of Crystallography/Materials Science and Computational Chemistry. I use molecular modelling methods at different levels of theory to investigate the properties of crystalline materials, especially microporous systems (zeolites, MOFs). In particular, I have addressed the following topics in ongoing and previous projects:
o Modelling of porous materials using molecular mechanics methods and density-functional theory
o Gas and liquid adsorption and separation in microporous materials
o Use of crystal-chemical concepts to investigate structure-property relationships in zeolites
o Structural stability of inorganic compounds, elastic properties, and phase transitions
Title: Computational studies of host-guest interactions in zeolites
4-year project (02/2014 to 01/2018), funded by the Central Research Development Fund of the University of Bremen
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.
List of publications:
M. Fischer: DFT-based evaluation of porous metal formates for the storage and separation of small molecules, Microporous Mesoporous Mater. 2016, 219, 249-257.
T. Bernert, M. B. Ley, J. Ruiz-Fuertes, M. Fischer, M. Felderhoff, C. Weidenthaler: Molecular structure of diethylaminoalane in the solid state: an X-ray powder diffraction, DFT calculation and Raman spectroscopy study, Acta Cryst. 2016, B72, 232-240.
M. Fischer, R. G. Bell: A DFT-D study of the interaction of methane, carbon monoxide, and nitrogen with cation-exchanged SAPO-34, Z. Kristallogr. 2015, 230, 311-324.
M. Fischer: Structure and bonding of water molecules in zeolite hosts: Benchmarking plane-wave DFT against crystal structure data, Z. Kristallogr. 2015, 230, 325-336.
M. M. Murshed, C. B. Mendive, M. Curti, M. Šehović, A. Friedrich, M. Fischer, Th. M. Gesing: Thermal expansion of mullite-type Bi2Al4O9: a study by X-ray diffraction, vibrational spectroscopy and density functional theory, J. Solid State Chem. 2015, 229, 87-96.
M. Fischer, M. Rodríguez Delgado, C. Otero Areán, C. Oliver Duran: CO adsorption complexes in zeolites: How does the inclusion of dispersion interactions affect predictions made from DFT calculations? The case of Na-CHA, Theor. Chem. Acc. 2015, 134, 91.
M. Fischer: Water adsorption in SAPO-34: Elucidating the role of local heterogeneities and defects using dispersion-corrected DFT calculations, Phys. Chem. Chem. Phys. 2015, 17, 25260-25271.
M. Fischer, M. Fröba: Modeling the Adsorption of Small Molecules at Coordinatively Unsaturated Metal Sites: Density Functional Theory and Molecular Mechanics Approaches, Chapter 3 in Metal-Organic Frameworks: Materials Modeling towards Potential Engineering Applications, Jianwen Jiang (editor), Pan Stanford Publishing, 2015. (Book chapter)
M. Fischer, R. G. Bell: Interaction of hydrogen and carbon dioxide with sod-type zeolitic imidazolate frameworks: a periodic DFT-D study, CrystEngComm 2014, 16, 1934–1949.
M. Fischer, J. R. B. Gomes, M. Jorge: Computational approaches to study adsorption in MOFs with unsaturated metal sites, Mol. Simul. 2014, 40, 537–556. (Review Article)
J. Cepeda, S. Pérez-Yáńez, G. Beobide, O. Castillo, M. Fischer, A. Luque, P. A. Wright: Porous M(II)/Pyrimidine-4,6-Dicarboxylato Neutral Frameworks: Synthetic Influence on the Adsorption Capacity and Evaluation of CO2-Adsorbent Interaction, Chem. Eur. J. 2014, 20, 1554–1568.
M. Jorge, M. Fischer, J. R. B. Gomes, C. Siquet, J. C. Santos, A. E. Rodrigues: Accurate Model for Predicting Adsorption of Olefins and Paraffins on MOFs with Open Metal Sites, Ind. Eng. Chem. Res. 2014, 53, 15475–15487.
M. Fischer, R. G. Bell: Cation-exchanged SAPO-34 for adsorption-based hydrocarbon separations: predictions from dispersion-corrected DFT calculations, Phys. Chem. Chem. Phys. 2014, 16, 21062–21072.
M. Fischer, R. G. Bell: A Dispersion-Corrected Density-Functional Theory Study of Small Molecules Adsorbed in Alkali-Exchanged Chabazites, Z. Kristallogr. 2013, 228, 124–133.
M. Fischer, R. G. Bell: Identifying Promising Zeolite Frameworks for Separation Applications: A Building-Block-Based Approach, J. Phys. Chem. C 2013, 117, 17099–17110.
M. Fischer, R. G. Bell: Modeling CO2 Adsorption in Zeolites Using DFT-Derived Charges: Comparing System-Specific and Generic Models, J. Phys. Chem. C 2013, 117, 24446–24454.
J. Toda, M. Fischer, M. Jorge, J. R. B. Gomes: Water adsorption on a copper formate paddlewheel model of CuBTC: A comparative MP2 and DFT study, Chem. Phys. Lett. 2013, 587, 7-13.
M. Fischer, F. Hoffmann, M. Fröba: Metal–Organic Frameworks and Related Materials for Hydrogen Purification: Interplay of Pore Size and Pore Wall Polarity, RSC Adv. 2012, 2, 4382-4396.
M. Fischer, J. R. B. Gomes, M. Fröba, M. Jorge: Modeling Adsorption in Metal–Organic Frameworks with Open Metal Sites: Propane/Propylene Separations, Langmuir 2012, 28, 8537–8549.
S. E. Wenzel, M. Fischer, F. Hoffmann, M. Fröba: A New Series of Isoreticular Copper-based Metal–Organic Frameworks Containing Non-linear Linkers with Different Group 14 Central Atoms, J. Mater. Chem. 2012, 22, 10294-10302.
M. Fischer, R. G. Bell: Influence of Zeolite Topology on CO2/N2 Separation Behavior: Force-Field Simulations Using a DFT-Derived Charge Model, J. Phys. Chem. C 2012, 116, 26449–26463.
S. Pérez-Yáńez, G. Beobide, O. Castillo, M. Fischer, F. Hoffmann, M. Fröba, J. Cepeda, A. Luque: Gas Adsorption Properties and Selectivity in CuII/Adeninato/Carboxylato Metal–Biomolecule Frameworks, Eur. J. Inorg. Chem 2012, 5921–5933.
D. Frahm, M. Fischer, F. Hoffmann, M. Fröba: An Interpenetrated Metal-Organic Framework and its Gas Storage Behavior: Simulation and Experiment, Inorg. Chem. 2011, 50, 11055-11063.
M. Fischer, F. Hoffmann, M. Fröba: Molecular Simulation of Hydrogen Adsorption in Metal-Organic Frameworks, Colloids Surf., A 2010, 357, 35-42.
M. Fischer, F. Hoffmann, M. Fröba: New Microporous Materials for Acetylene Storage and C2H2/CO2 Separation: Insights from Molecular Simulations, ChemPhysChem 2010, 11, 2220-2229.
M. Fischer, B. Kuchta, L. Firlej, F. Hoffmann, M. Fröba: Accurate Prediction of Hydrogen Adsorption in Metal-Organic Frameworks with Unsaturated Metal Sites via a Combined Density-Functional Theory and Molecular Mechanics Approach, J. Phys. Chem. C 2010, 114, 19116–19126.
S. E. Wenzel, M. Fischer, F. Hoffmann, M. Fröba: Highly Porous Metal-Organic Framework Containing a Novel Organosilicon Linker – A Promising Material for Hydrogen Storage, Inorg. Chem. 2009, 48, 6559-6565.
M. Fischer, F. Hoffmann, M. Fröba: Preferred Hydrogen Adsorption Sites in Various MOFs – A Comparative Computational Study, ChemPhysChem 2009, 10, 2647-2657.
M. Fischer, T. Malcherek, U. Bismayer, P. Blaha, K. Schwarz: Structure and Stability of Cd2Nb2O7 and Cd2Ta2O7 Explored by Ab Initio Calculations, Phys. Rev. B 2008, 78, 014108.