Supervisor: prof. RNDr. Michal Otyepka, Ph.D.
Graphene is without any doubt an extraordinary material. Some of its properties (hydrophobicity, zero band-gap, low chemical reactivity), however, limit its application potential, e.g., in electronics and biosensing. We seek for new preparation routes for tailored graphene modifications. The modification can be achieved via covalent as well as noncovalent approaches (Chem. Rev., 112(11), 6156-6214, 2012). The framework topic focuses on development of alternative routes for synthesis of graphene derivatives, on understanding of mechanism of chemistries of carbon 2D materials and understanding of physical-chemical properties of graphene derivatives. The aims will be fulfilled via experimental (synthesis, characterization via e.g., HRTEM, SEM, AFM, XPS, and sensing, and (electro)catalytic applications) or computational (DFT, advanced DFT and post-HF) methods and simulation (all-atom and coarse-grained molecular dynamics simulations) techniques. The particular topics will be focused on design, synthesis, and characterization of new graphene derivatives with tailored properties (e.g., magnetic, electronic, dispersability etc.), understanding on the strength and nature of noncovalnet interactions to graphene and graphene derivatives etc. The topic is supported by ERC grant.