Multi-approach and Multi-scale Electrocatalyst Design for Carbon Dioxide Activation and Chemical Synthesis

Hence, the proposal at hand takes into account three prominent electro-catalytic CO2-to-chemicals routes, namely the direct methanol synthesis (1), the process of electro-catalytic CO2 reduction to CO, (2) and the electro-catalytic ethylene synthesis (3). In all three cases, multi-scale modelling with the aid of the most prominent global computational catalysis research groups is to be pursued for both catalyst screening, as well as for the ultimate coupling into a process-scale model for the wholesome process optimization. The modelling range will therefore translate from first principles atomistic catalysis to micro- and macroscopic fluid flow dynamics. In addition to in silico screening, the most promising catalyst materials will be synthesized in laboratory scale with their performance experimentally validated, whereas the final narrowing-down criterion of an effective catalyst material will be based on the scalability of both catalyst synthesis as well as its application in pilot scale. Minimizing, if not omitting, critical materials will serve as an imperative catalyst selection principle in all approach (from computational to experimental methodology) and scaling (from laboratory- to pilot-level) stages. The envisaged electro-catalytic routes will build upon a persisting increasing availability of renewable electrical energy and the overall ever-present electrification of traditional catalytic processes.