Castle Reisensburg near Ulm/Germany
November 26 – 29, 2017
Organizers: Axel Gro (Ulm University, Germany),
Michiel Sprik (Cambridge University, UK)
Processes at electrochemical electrode-electrolyte interfaces are of tremendous technological importance, in particular in the context of electrochemical energy storage and conversion. Still, atomistic details of structures and processes at these interfaces are often still not known. This calls for a close collaboration between experiment and theory on an atomistic level. However, quantum chemical studies addressing atomistic details of electrochemical interfaces face severe fundamental theoretical, computational and numerical
Among of the most severe problems is the proper theoretical quantum chemical description of the electrode potential. In electrochemistry, structures and properties at the electrodeelectrolyte interface are governed by the electrode potential which has to be kept constant along the simulation of electrochemical processes. Yet, almost all of the first-principles electronic structure studies addressing electrochemical systems are performed in the so called constant charge mode which, however, does not correspond to the set up used in electrochemistry experiments. It was the purpose of this purely theoretical workshop, organized by Axel Gro (Ulm University, Germany) and Michiel Sprik (Cambridge University, UK), to bring together experts in the field of theoretical electrochemistry to review the current status of the field, but also to identify promising future developments. Although the main focus of the workshop was the proper theoretical description of varying electrode potentials, also other issues such as the appropriate modeling of liquid electrolytes were addressed.