The Institute of Theoretical and Computational Chemistry (IQTC) offers a post-doc position to work in the project: Atom-Dispersed Catalysts for the Thermo-Photo Valorization of CO2. The computational research will be conducted at the Computational Materials Science Laboratory (CMSL) of the University of Barcelona (UB), a group member of the IQTC of the UB. The study will involve studying (co-)doping of oxide-based slab and nanoparticle models, analysis of the electronic structure at ground and excited states, to evaluate reaction profiles on ground and excited states, and to support the experimental team lead by Prof. Marcos Fernández García at the Institute of Catalysis and Petrochemistry (ICP)[4] 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 include high-throughput computation and analysis by set-up machine learning tools.


Institute of Theoretical and Computational Chemistry (IQTC)

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