Development of program environment for mathematic simulations and predictions in catalysis and electrocatalysis.

Abstract:
Procedures for mathematic simulation and prediction of reactivity of nano-structures of metals and oxides in solid matrices for (electro)catalytic processes will be developed. The base for the design and evaluation of the models will comprise spectroscopic, diffraction and microscopy data characterizing the reactivity on the atomic/molecular level. Combination of the theoretical approach and the experiment will provide sophistical models relevant to catalytic processes. Quantum chemical methods based on the correlated ab initio or DFT levels will describe the active sites, while the rigidity and effects of the environment will be included using of molecular mechanics and dynamics. The aim of the project is to provide general approaches - softwares for modeling of nano-structured catalysts, and procedures for development of catalyst structures for important processes of transformation of NOx to nitrogen, selective oxidation of hydrocarbons and electrocatalytic proceses in fuel cells.

Key words: mathematic simulation; quantum chemical calculation; nano-structure; metals; metal oxides; reactivity; catalysis; electrocatalysis.