Multiscale modeling of electrochemical processes

Understanding the (multi-scale) complexity of electrochemical processes pushes the limits of present-day computing and methodological capabilities. This workshop will unite computational (and experimental) researchers with diverse backgrounds, from atomistic modeling to the meso-scale of the electrochemical system. Together, we will expand our knowledge, inspire methodological advances and thus seed an improved understanding of electrochemical processes.

The key topics that we want to address during the workshop are:

1. The electrolyte environment including pH, cations, and anions under operando conditions:

The solvent structure, electrolyte pH, and the identity and the concentration of ions affect the properties of the electrical double layer, electrocatalytic activity, product selectivity and reactor performance. Capturing these effects requires us to incorporate the relaxation of the double layer, the (operando) structure of the surface and its adsorbates, explicit and mean-field effects of ions, pH gradients that develop during the reaction, and mass transport. Given the complexity of incorporating these effects in modeling studies, we consider exchange between experimental and multi-scale modeling approaches highly important.

1. Electrochemical reaction kinetics:

Advances in electrochemical methods today allow addressing electrochemical barriers in principle. Yet, barriers are still often only crudely incorporated in computational models.  The crux is that i) there is no consensus yet as to the “right” approach to compute barriers and ii) the mesoscopic (e.g., double layer) and macroscopic (mass transport and solution-phase reactions) conditions directly influence the intrinsic reaction kinetics. Understanding how information can be transferred from one scale to the next will be a focus point of the workshop.

1. Electrode structure and stability:

The structure of the electrode changes under operando conditions. Additionally, the harsh operating conditions often encountered in electrochemical cells impact the stability of the electrode. Understanding the operando structure of the electrode, electrode degradation pathways, and developing electrode structure-stability-activity relationships will be an important topic of the workshop. Considering the intricate interdependencies among degradation processes, operando electrode structure, and electrolyte environment variables like applied potential, pH, and ion concentrations, it is imperative to approach this problem from a multi-scale perspective.

Facilitating knowledge exchange between researchers with expertise in diverse modeling and experimental approaches is of paramount importance to address the research questions posed above. Specifically, we aim to bring together experts in modeling at various time and length scales, as well as experts in experimental characterization of the electrode-electrolyte interfaces and electrochemical processes. It is our vision that the workshop will leverage the complimentary expertise of the participants to tackle the methodological challenges associated with the multi-scale nature of electrochemical processes. 

By addressing the challenges highlighted above in talks and by discussing specific questions during breakout sessions (see Program), we will create a clearer view of the various available possibilities and a better understanding of the associated challenges during the workshop. This will foster cross-discipline collaborations between the participants and will help advance the field.