The aim of the activity is quantum chemical calculations for thermo- and electrocatalytic H2O2 direct synthesis. As part of/member of a DFG-funded research group, you will carry out quantum chemical calculations. The calculations use density functional theory (using the VASP software program) and are primarily intended to clarify reaction mechanisms. A particular focus is on comparing thermo- and electrocatalytic conversion in terms of reaction mechanisms. Molecular dynamics simulations (MD) will also be carried out for this purpose.

This evaluation of the reaction mechanisms is carried out in collaboration with experimental groups at KIT. In addition, the research results should be published in specialist journals and conferences should be attended.

The activity is suitable for a doctorate.

You have a university degree (diploma (university)/master's) in chemistry or a comparable qualification. Solid knowledge of solid state physics and chemistry is required. You also have experience with quantum chemical calculations based on density functional theory, especially in the calculation of catalytic surface processes (e.g. with the VASP program). We require (very) good written and spoken English skills.

Salary

Salary category 13, depending on the fulfillment of professional and personal requirements.