WP2: CO₂RR catalyst aided design via simulations and operando measurements

Objectives: The aim of this WP is to predict and tailor the electrocatalytic properties of bimetallic Cu/M compounds towards efficient and selective CO₂RR by means of ab initio DFT calculations combined with machine learning algorithms and to suggest promising catalyst materials to WP1. Detailed studies on the thermodynamics and kinetics of the electrocatalytic competing reactions occurring during CO₂RR will be carried out. The theoretical work will integrate the in operando experiments carried out at ESRF and the functional characterization performed in WP1 and WP3. The feed-back between experimental and theoretical results will lead to a rational design of materials and processes with optimal performance.

Involved DCs: DC4, DC5, DC6, DC7