Center for Computer Modeling of Inorganic and Composite Nanoscale Materials

Research of nanoporous materials based on light elements, as well as new Mo-S phases for use as filter elements, chemically active surfaces for hydrogen production and storage, lithium-ion battery elements

Development and writing of algorithms based on the strong coupling method for the study of electronic transport in low-dimensional nanomaterials.

Modeling of the processes of implantation of CNTs, fullerenes, atomic groups and ions into the surface of low-dimensional nanomaterials. Search for possible methods for obtaining new porous nanostructures and quantum dots using implantation.

Two-dimensional nanomaterials represent a promising platform for creating materials with the potential for use in a wide range of applications: optics, sensors, catalysis. An obstacle to the widespread use of newly synthesized two-dimensional nanomaterials of various chemical compositions is their low stability in the environment under normal conditions. An alternative to the search for new low-dimensional structures can be the functionalization of known structures of metal dichalcogenides (DPM) and two-dimensional forms of carbon, such as graphene and its derivatives (graphene oxide (OH), reduced graphene oxide) in order to give them the desired properties. Thus, it is possible not only to increase their stability in the environment, but also to significantly improve their characteristics. The project is aimed at finding new scalable approaches for the functionalization of the surface of two-dimensional nanomaterials with organic molecules to detect promising coatings not only to protect materials from degradation under the influence of environmental conditions, but also to endow this material and the entire resulting new heterostructure with a unique set of necessary properties for potential application in industry.

The focus of scientific interests in the field of low-dimensional nanostructures is increasingly shifting towards those two-dimensional materials, the synthesis of which is possible only in laboratory conditions. This is due to the fact that most two-dimensional materials, which can be obtained from crystalline materials of natural origin having a layered structure (graphene, transition metal dichalcogenides, etc.) have already been subjected to comprehensive research. Theoretical approaches to the prediction and research of new materials can significantly reduce the time spent on experimental synthesis and research of materials promising for use in electronics, catalysis and sensors. The search for new low-dimensional materials with a high specific surface area and high sensitivity for sensors is an extremely difficult task from an experimental point of view. To speed up the process of searching for new materials in this project, it is proposed to use methods of theoretical materials science.

Investigation of the influence of external disturbances, such as mechanical deformations, electric field on the physico-chemical properties of low-dimensional nanomaterials. The study and description of the patterns between atomic structure and properties. Creation of an analytical model for calculating polarization and piezoelectric coefficients in two-dimensional materials. Training a neural network-based model to describe the relationship between structure and piezoelectric properties.

Artificial photosynthesis is a chemical process that biomimicrates the natural process of photosynthesis to convert sunlight, water, and carbon dioxide into carbohydrates and oxygen. The term artificial photosynthesis is commonly used to refer to any scheme for capturing and storing the energy of sunlight in chemical bonds of fuel (solar fuel). The proposed research is aimed at finding new materials for the implementation of photocatalytic splitting of water with the formation of hydrogen and oxygen