Theoretical evaluation of the reactivity and catalytic properties of oxides in contact with different environments

Duration: 12 months

We are seeking a strongly motivated post-doctoral researcher to take in charge DFT Modelling for depicting complex chemistries at metal oxide surfaces and interfaces. Position is in Toulouse (LAAS-CNRS laboratory), under the supervision of A. Estève. The fellowship is funded by two ERC programs (Pyrosafe; 3DCap) and will start at the earliest convenience.

The post-doc researcher will be fully involved within a highly multi-disciplinary team (physics, chemistry and electrochemistry, experimentalists and technologists) working on the development of multifunctional & performance-tailored nanomaterials for energy applications.

The project has two scientific objectives:

• study decomposition scenarii of CuO under different surface environments (clusters of metal, metal oxides and alloys). The aim is to quantify fundamental aspects of the multiple reaction steps of thermite materials (application leaded by C. Rossi at LAAS, France and prof. Dreizin at NJIT, USA)
• study the hydrogen transport through hydrous ruthenium oxide having nanopores for supercapacitance applications (application leaded by D. Pech).

In both cases, the questions raised are of great scientific and technological interest and should lead to impactful results. The applicant will work in close collaboration with researchers located in Toulouse (LCC, CIRIMAT, CEMES), in the United States (New Jersey Institute of Technology) and in Canada (University of Montreal).

Required Education and Experience - A recent PhD degree (within last three years) in Materials Science, noticeably Chemistry or related disciplines is required. We seek for a strongly motivated student with strong background in computational materials sciences, with skills in manipulating Density Functional Theory codes : VASP mandatory, CP2K is a plus. The applicant should send a detailed CV, including a list of publications and communications and a motivation letter to [email protected].