Elementary Processes

In the research group “Elementary Processes” such structures and processes are examined by means of modern quantum chemical procedures, especially on the basis of density functional theory. These methods make it possible not only to determine the microscopic configurations as they appear in electrodes and electrolytes and on surfaces, but also to calculate the electronic structure. As a consequence, the factors that lead to the respective structures and elementary processes can be analyzed, making it possible to limit the number of experiments that are necessary.

Environmental conditions play an important role with regard to stable structures and the elementary processes that take place. They are taken into account by either estimating the stability on the basis of the ab initio thermodynamics or conducting ab initio molecular dynamic simulations.