Workshop on Theory/computation of Energy Materials
In person and online (Hybrid event)
Host: RWTH Aachen/FZ JÜLICH
Location: Lecture hall of the central library (building 04.7), Forschungszentrum JÜLICH GmbH, JÜLICH, Germany
This workshop is part of a series of scientific networking events organized by the German Canadian Materials Acceleration Centre (GC-MAC). The purpose of the workshop will be to ponder the question how theory and computation can help accelerate materials discovery, design and development in the field of electrocatalysis for electrochemical energy conversion and storage.
Three interrelated aspects will be scrutinized:
- deciphering the local reaction environment at the surface (i.e., in the reaction plane) of an electrocatalytically active material under conditions (electrode potential, pH, ion concentrations, reactant concentrations) that prevail in an operating electrochemical cell;
- devising “beyond-volcano” activity-stability descriptors that account for electronic as well as ionic effects (and, if needed, for transport phenomena at various scales); this set will be the basis for comparative materials assessment (screening and selection) and the functionally-optimized design of materials and components;
- developing and using activity concepts that account for the multistep nature of the reaction of interest (beyond oversimplified single-step concepts such as rate-determining step or potential-determining step).
Impulse presentations will set the stage for lively discussions about these topics.