One post-doc position for 24 months is available at the Institute of Theoretical and Computational Chemistry (IQTC) of the UB, a recognized excellence María de Maeztu research unit, a distinction label provided by the Spanish research agency. The selected candidate will work on a 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 computational research will be conducted at the Computational Materials Science Laboratory (CMSL), a group member of the Institute of Theoretical and Computational Chemistry (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, 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 include high-throughput computation and analysis by set-up machine learning tools.

Required qualifications include a solid background in Chemistry, Physics, or Chemical Engineering or similar, with emphasis on Physical Chemistry, Catalysis, and Theoretical and Computational Chemistry. Knowledge and experience in modern coding languages (bash scripting, python, atomic simulation environment – ASE) are beneficial. Knowledge and experience on VASP and/or FHI-AIMS codes are also beneficial. Very good communication skills in English and ability to produce acceptable drafts and scientific reports are a must. Spanish and/or Catalan language skills will be considered. Salary will be in the 30-35k/year range, depending on proven expertise.

Application including a letter of motivation (one page), a short CV (two pages), and contact details of two referees must be addressed to and containing “AD-TPCO2 Postdoc position” in the title.

More information in this file.