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: Beyond tetrahedral coordination in zeolite-type materials - A computational approach3-year project (05/2018 to 05/2021), funded by the German Research Foundation (DFG)
Project description:Zeolites are a class of crystalline inorganic materials consisting of a three-dimensional framework of corner-sharing tetrahedra. By virtue of their intrinsic porosity, zeolites and related materials with zeolite-type topologies (zeotypes) find use in various large-scale applications, e.g. in gas and liquid separation, catalysis, and ion exchange. Ideal zeolites correspond to a perfect framework of tetrahedrally coordinated atoms (T atoms) linked by oxygen atoms. However, there are many examples of actual zeolite structures where some T atoms have a coordination number (CN) that is larger than 4 because additional non-bridging species are bonded to these sites. The present project explores such zeolite-type materials with 'higher-coordinated' T atoms by means of electronic structure calculations in the framework of dispersion-corrected density-functional theory (DFT). The focus will be on two groups of materials, namely (1) fluoride-containing all-silica zeolites and (2) hydrated aluminophosphates (AlPOs). It is the primary aim of the project to further the understanding of zeolite-type systems with higher-coordinated T atoms on a fundamental level. Nevertheless, it can be anticipated that the findings will also have a certain relevance to applications. For example, new insights into the structure-directing properties of fluoride anions may aid the rational development of new synthesis routes, and a better atomic-level understanding of the framework-water interaction in hydrated AlPOs can help to explain the different degree of water stability of these materials, which is a crucial property for various applications.
List of publications:
T. Malcherek, M. Fischer: Phase transitions of titanite CaTiSiO5 from density functional perturbation theory, Phys. Rev. Mater. 2018, 2, 023602.
Y. Zhang, B. E. G. Lucier, M. Fischer, Z. Gan, P. D. Boyle, B. Desveaux, Y. Huang: A Multifaceted Study of Methane Adsorption in Metal–Organic Frameworks by Using Three Complementary Techniques, Chem. Eur. J. 2018, 24, 7866-7881.
C. Campbell, J. R. B. Gomes, M. Fischer, M. Jorge: A transferable model for adsorption in MOFs with unsaturated metal sites, J. Phys. Chem. Lett. 2018, 9, 3544-3553.
M. Fischer: Porous aluminophosphates as adsorbents for the separation of CO2/CH4 and CH4/N2 mixtures – a Monte Carlo simulation study, Sustainable Energy Fuels 2018, ASAP.
C. Campbell, C. A. Ferreiro-Rangel, M. Fischer, J. R. B. Gomes, M. Jorge: A transferable model for adsorption in MOFs with unsaturated metal sites, J. Phys. Chem. C 2017, 121, 441-458.
K. Hoffmann, T. J. N. Hooper, H. Zhao, U. Kolb, M. M. Murshed, M. Fischer, H. Lührs, G. Nénert, P. Kudějová, A. Senyshyn, H. Schneider, J. V. Hanna, Th. M. Gesing, R. X. Fischer: Crystal chemical characterization of mullite-type aluminum borate compounds, J. Solid State Chem. 2017, 247, 173-187.
M. Fischer, R. J. Angel: Accurate structures and energetics of neutral-framework zeotypes from dispersion-corrected DFT calculations, J. Chem. Phys. 2017, 146, 174111.
M. Fischer: Computational evaluation of aluminophosphate zeotypes for CO2/N2 separation, Phys. Chem. Chem. Phys. 2017, 19, 22801-22812.
X. W. Liu, Y. Guo, A. Tao, M. Fischer, T. J. Sun, P. Z. Moghadam, D. Fairen-Jimenez, S. D. Wang: "Explosive" synthesis of metal-formate frameworks for methane capture: an experimental and computational study, Chem. Commun. 2017, 53, 11437-11440.
M. M. Murshed, M. Šehović, M. Fischer, A. Senyshyn, H. Schneider, T. M. Gesing: Thermal behavior of mullite between 4 K and 1320 K, J. Amer. Ceram. Soc. 2017, 100, 5259-5273.
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: Interaction of water with (silico)aluminophosphate zeotypes: a comparative investigation using dispersion-corrected DFT, Phys. Chem. Chem. Phys. 2016, 18, 15738-15750.
M. M. Murshed, P. Zhao, M. Fischer, A. Huq, E. V. Alekseev, Th. M. Gesing: Thermal expansion modeling of framework-type Na[AsW2O9] and K[AsW2O9], Mat. Res. Bull. 2016, 84, 273-282.
M. Fischer, F. O. Evers, F. Formalik, A. Olejniczak: Benchmarking DFT-GGA calculations for the structure optimisation of neutral-framework zeotypes, Theor. Chem. Acc. 2016, 135, 257.
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-Yáñez, 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-Yáñez, 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.