Atomistic Modelling of Solid-Liquid Interfaces in Electrocatalysis

Electrocatalytic reactions are nowadays of paramount importance to realize the green energy transition and meet the goals of the Paris agreement, since many of the technological solutions which are considered key to achieve carbon neutrality are based on the use of electrochemical devices. In recent years, much effort has been devoted to gain understanding of what occurs at the electrocatalyst surfaces with the aim to control and improve electrochemical processes and, in this context, computational electrocatalysis has emerged as an important field.

This workshop aims to tackle the complexity of electrode-electrolyte interfaces for relevant applications in electrocatalysis by bringing together physicists, chemists, electrochemists, materials scientists, and engineers with complementary expertise in computational modelling of: (i) solid surfaces and solid-liquid interfaces; (ii) complex liquid phases (dielectric solutions); (iii) electrocatalysis and (iv) machine learning. The focus of the event will be to discuss the state-of-the-art and beyond in the development of approaches and methods for the accurate modelling of electrochemical processes. Some of the biggest challenges in the field, that we aim at addressing during the workshop are:

1. Improvement of implicit solvation models
2. The inclusion of the explicit liquid phase in the simulations
3. Study of the effect of the electrolyte solution on the catalysis
4. The inclusion of an external applied potential

These aspects are important to achieve an accurate, quantitative description of electrochemical processes which can be directly correlated with experimental investigations. Indeed, if successful, this methodological development would have important implications for the development of energy storage and conversion devices, including fuel cells, batteries, supercapacitors, and electrolyzers for green H₂ production, and CO₂/N₂ conversion into value-added chemicals.