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PhD position : Computational Catalysis at KIT (No replies)
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PhD position at Karlsruhe Institute of Technology (KIT), Germany
The group “Theory and Model Systems” at Institute of Catalysis Research and Technology (IKFT), Karlsruhe Institute of Technology has an opening in Computational catalysis to be filled as soon as possible.
Project description: The project “Surface dynamics of reducible-oxide promoted inverse Ni and Cu catalysts: New concepts for CO2-hydrogenation“ is part of a collaborative effort and part of the DFG funded priority program SPP2080 – Catalysts and reactors under dynamic conditions for energy storage and conversion (https://www.itcp.kit.edu/spp2080/english/index.php).
The aim of the project is to investigate the surface dynamics of “inverse” metal oxide/transition metal catalysts (ZnOx/Cu, GaOx/Cu, ZnOx/Ni and GaOx/Ni) under CO2 hydrogenation conditions using density functional theory (DFT) calculations. The inverse nature of the catalyst allows new insight into the dynamic interplay of reducible metal oxides and the surface of transition metals. In particular, we are interested in the role that interface phenomena and surface alloying exert on the catalyst activity and selectivity for the hydrogenation of CO2 and their application in the context of energy storage. The PhD student will use DFT calculations to obtain adsorption energies and reaction barriers in order to understand the dynamics and correlate structure with activity. Reaction mechanisms will be evaluated using microkinetic models. In addition, the PhD student will also be responsible for the calculation of the spectroscopic data.
The position is for three years with the salary being at the 75% E13 level according to the German higher education system (app. 53,000 €/year).
Candidates
The applicant should have a master’s degree in chemistry, chemical engineering or physics with background in heterogeneous catalysis and/or simulations.
More information about the research group at https://www.ikft.kit.edu/english/232.php.
For questions and applications please contact: [email protected]