Department of Physical and Macromolecular Chemistry (Physchem)

Research project: (Nano)Materials Modeling

Our group ethos is to understand, design and optimize novel materials under realistic conditions via state of the art in silico methods. Our vision is to work in synergy with experiment to predict and create the important materials of the future.

• Materials for heterogeneous catalysis, adsorption and separation
  • Zeolite hydrothermal stability
  • Layered catalytic materials (covalent organic frameworks, layered double hydroxides)
• Materials for electronic/spintronic applications
  • Surface engineering of mxenes
  • Magnetic properties of metal organic frameworks
• Method development
  • Machine learning methods for enhanced sampling
  • Global structure prediction methods for optimizing catalyst structure

Research topics

• Magnetic/Spintronic Materials,
• Catalytic Layered Materials,
• Metal Organic Frameworks
• Encapsulated Nanoparticles
• Methos Development

Team leader & members

• prof. Petr Nachtigall
• Dr. Lukáš Grajciar
• Junije He
• Dr. Andreas Erlebach
• Dr. Christopher J. Heard

Selected publications

• A. ABDULHUSSEIN,P. FERRARI, J. VANBUEL, C. HEARD, A. FIELICKE, P. LIEVENS, E. JANSSENS, and R. L. JOHNSTON, Altering CO binding on gold cluster cations by Pd-doping
• GONG,G. ZHAO, P. LYU, and K. SUN, Insights into the intrinsic capacity of interlayer-expanded MoS2 as a Li-ion intercalation host
• KULKARNI,Y. NODA, D. K. BARANGE, Y. S. KOCHERGIN, P. LYU, B. BALCAROVA, P. NACHTIGALL, and M. J. BOJDYS, Real-time optical and electronic sensing with a pbeta-amino enone linked, triazine-containing 2D covalent organic framework

Journals

• “2D oxide nanomaterials to address the energy transition and catalysis”, Advanced Materials, 2019, 1801712.
• “Origin of the Unusual Stability of Zeolite-Encapsulated Sub-Nanometre Platinum”, ACS Catalysis, 2020, 10, 11057.

Contact

Charles University
Faculty of Science
prof. RNDr. Petr Nachtigall, Ph.D.
E: petr.nachtigall@natur.cuni.cz
T: (+420) 221 951 289

More information

http://physchem.cz/research/nanomaterials-modeling/

We have an interest for motivated post graduate students interesting in Physical and Macromolecular Chemistry.

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