The international project of our team "Ion-implanted two-dimensional materials for single-atom catalysis" was supported by the Russian Foundation for Basic Research in the framework of the international project ERA.Net RUS plus RUS_ST2019-327
Single atom catalysis, involving isolated metal atoms supported by the appropriate substrates, is one of the most innovative and rapidly developing research areas, which can be referred to as the ultimate limit of downsizing from the nanoparticles traditionally used in heterogeneous catalysis. In spite in the considerable recent progress, further developments in both fields have been hindered by the drawbacks of the chemical methods traditionally used to produce the relevant materials, e.g., atom/particle agglomeration and their incorporation into the bulk of substrate material. At the same time, the recent progress in the synthesis of various nanostructures with a high surface-to-volume ratio, which are the ideal supports for single-atom catalysts, and successes in the controlled low-energy ion implantation open unique opportunities in this area for further development of low-cost and highly efficient hybrid systems. One of the most advanced nanostructured materials with a high specific surface includes h-BN and g-CN. The development of highly effective single atom catalysts (SAC) based on them using transition metals opens up wide opportunities for the study and development of one of the most innovative areas at the junction between materials science and catalysis in recent years, single atomic catalysis on nanostructures. In this project, by combining advanced physical and chemical experimental approaches and extensive multi-scale atomistic simulations, we plan to produce and study in details new SAC. Specifically, we plan to synthesize h-BN and g-CN nanomaterials, hydrogenate, fluorinate and chlorinate them and control they defective structure in order to tune substrates sorption characteristics. The most effective SAC synthesis schemes based on modified h-BN and g-CN will be determined and a comprehensive estimation of their catalytic characteristics in reactions of great fundamental and practical importance will be carried out: oxidation of carbon monoxide and methane reforming. Using theoretical simulation methods, we will study the features of the electronic structure of SAC, their adsorption properties, as well as energy barriers in the studied chemical reactions.
The main results of the project would include mastering of a technique for new nanomaterials fabrication, low-energy ion implantation, getting fundamental microscopic understanding of their atomic structure, electronic and catalytic properties, finding optimum metal atoms for specific catalytic reactions using theoretical simulations and experimental search.
This project will be carried out through the efforts of our team, as well as our colleagues from NITU MISIS (Laboratory of Inorganic Nanomaterials). The project is headed by Dr. Pavel Sorokin. On the German side, the project is headed by Prof. Stefan Faksko (Helmholtz Center Dresden-Rossendorf, Dresden), on the Greek side by Prof. Konstantinos Triantaphyllidis (Aristotle University of Thessaloniki, Thessaloniki)