Theoretical Modeling of dynamical metal support interactions of

promoted copper catalysts for methanol synthesis

Our group focuses on the theoretical description of surface processes relevant for heterogeneous catalysis using density functional theory calculations and microkinetic modeling (https://www.ikft.kit.edu/english/232.php). A particular focus of the group is on topics related to chemical energy storage as liquid fuels such as e.g. methanol, which are important energy carriers in the context of the German energy transition (“Energiewende”).

By using theoretical calculations we aim at a detailed understanding of how catalysts work at the atomic scale. This PhD position requires interdisciplinary cooperations with groups from the fields of synthesis and characterization in the framework of the priority program SPP 2080 “Catalysts and reactors under dynamic reaction conditions for energy storage and conversion” (http://www.spp2080.org).

The project involves:

• Calculations of transition states of the reduction/oxidation of ZnO on copper surfaces
• Kinetic modeling of the dynamics of the ZnOx layer on copper surfaces
• Calculations of the important intermediates of methanol synthesis and estimation of reaction rates
• Determination of spectroscopic parameters of adsorbates on surfaces
• Modeling of the influence of promotors on the stability of the active site 

You hold a very good master’s degree in chemistry, chemical engineering, or physics or in a related area. Basic knowledge and experience in physical and technical chemistry, as well as in catalysis are desired. Besides the professional qualification, strong commitment, independent and self-responsible working including fluent verbal and written English skills are expected.

For questions and applications: [email protected]