Functional Materials Design Group

We focus on the theoretical/computational design of novel functional materials for energy and environmental applications. Our research interests cover a broad range of phenomena related to energy conversion (heterogeneous catalysis, electrocatalysis, electron-proton transfer reactions), energy storage (theoretical modeling of the innovative electrode materials for batteries and hydrogen storage), nanocatalysis (rational design of catalytic activity of size-selected nanoparticles), and innovative two-dimensional (2D) materials (borophene, organometallic oligomers, coordination frameworks, etc.). Of particular interest are chemical processes catalyzed by atomic clusters and nanoparticles – an embryonic form of matter that is intermediate between atoms and their bulk counterpart. The physical and chemical properties of nanoparticles depend on their size, structure, and dimensionality and hence can be controlled by these factors. This fact gives the unique opportunity for an atom-by-atom design of nanomaterials with tailored properties. Equally, we focus on the theoretical elucidation of various mechanisms affecting the physical and chemical properties of materials at the nanoscale.