Theme 4

Theme 4 – Characterisation and Computation


Knowledge of molecular mechanisms of electrocatalytic reactions is crucial to improve performance and lower costs of CO2 electrolysis. The integration of the components of CO2 electrolysis is incredibly complex, hence characterising operation at scales from single atoms to a full electrolyser system is a grand challenge in electrocatalysis. This challenge requires a new toolbox of experimental and computational techniques spanning extreme spatiotemporal resolution, and with higher sensitivity and accuracy than currently possible.


To develop a toolbox of advanced characterisation and computational modelling methods to advance fundamental knowledge of CO2 electrolyser and components from atom to system levels.


Understanding the chemical nature and behaviour of catalysts and membranes at the atomic level will underpin models for electrolyser scale-up and optimisation. New operando reaction cells and computational models for studying dynamic transport and reaction processes will significantly benefit catalysis, materials and corrosion science, and chemical engineering communities.

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