The position is under the supervision of Dr. Arnaud Fihey and Dr. Mikaël Kepenekian. The position is funded through the ANR project ‘Boosting efficiency and selectivity in ORR and CO₂RR by coupling metallic nanomaterials and molecular’ (MARCEL).

The activation of O₂ and CO₂ through electrochemical reduction (ORR, oxygen reduction reaction; CO₂RR carbon dioxide reduction reaction) has recently shown promising results as alternative energy conversion technologies that can produce added-value chemicals from simple and abundant feedstocks. The objectives of MARCEL are to develop a new design of ORR and CO₂RR electrocatalysts based on a molecules@materials concept. The idea is to merge the heterogeneous catalytic efficacy of Au, Ag and Cu nanomaterials with a molecular control of the interface through their deliberate surface functionalization with a molecular cavity, calixarene molecules, equipped with co-catalysts. In addition, it will be taken advantage of the plasmonic properties of the targeted Au, Ag and Cu nanocatalysts to develop plasmon-mediated electrocatalysis, i.e. incorporate plasmonic features into the electrocatalytic systems in order to promote better performance.

The recruited postdoc will use density functional theory (DFT) based calculations as well as parametrized quantum methods (density functional tight-binding, DFTB) to characterize (i) the functionalized calixarene molecules, (ii) the grafted molecules on various nanomaterials, (iii) their
catalytic properties, and (iv) explore the role of plasmons. The conduct of the project will be performed in close relationship with the teams of experimentalists in charge of the synthesis of the systems and their characterization by means of various spectroscopies.