Postdoc position in Computational Materials Science

To work on an experimental/computational collaborative project aimed at valorization of CO2 greenhouse gas through possible thermo-photocatalytic processes for its conversion towards fuels (CH4 and CH3OH) or fuel precursors (CO for Fischer-Tropsch) using novel and rationale-designed multication/anion oxide catalysts. The study involves studying (co-)doping of oxide-based slab and nanoparticle models, analysis of the electronic structure mainly of ground state properties, to evaluate reaction profiles and to support the experimental team lead by Prof. Marcos Fernández García at the Institute of Catalysis and Petrochemistry (ICP, Madrid) in the interpretation of catalyst identification by standard techniques such as IR, XPS, XAS or XRD. The computational part will include modeling, DFT optimizations, location of transition states, kinetic analysis based on transition state theory and ab initio thermodynamics, and IR and core level binding energies estimations. The study will also include high-throughput computation and analysis by set-up machine learning tools