Combining descriptor-based analyses and mean-field modeling of the electrochemical interface to comprehend trends of catalytic processes at the solid/liquid interface

Abstract

Electrocatalysis is undergoing a renaissance due to its central importance for a sustainable energy economy, relying on green (electro-)chemical processes to harvest, convert, and store energy. Theoretical considerations by electronic structure methods are key to identify potential material motifs for electrocatalytic processes at the solid/ liquid interface. Most commonly, heuristic concepts in the realm of materials screening by the compilation of volcano plots are used, which rely on a plethora of simplifications and approximations of the complex electrochemical interface. While the investigation of the catalytic processes at the solid/ liquid interface mainly relies on descriptor-based approaches, in the present future article it is discussed that the inclusion of the liquid part of the interface by mean-field models is crucial to elevate screening approaches to the next level.