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 all electrochemical devices, catalysts are required to speed up the reaction kinetics while increasing the selectivity of the desired products. Efficiency and selectivity of an electrocatalytic process are key features to make electrocatalysis economically competitive and industrially relevant. Therefore, in recent years, much effort has been devoted to gain understanding of what occurs at the catalyst surface with the aim to control and improve electrochemical processes. In this context, computational electrocatalysis has emerged as an important field since it can provide fundamental mechanistic understanding of complex reactions occurring at an electrode surface. This field not only provides support for interpreting experimental observation but can be used to guide the design of new materials and predict the activity of electrocatalysts which have not been yet synthesized in the laboratory. Hence, computer simulations have the power to shed light on chemical processes at the nanometric and sub-nanometric scale, and as such represents a unique tool to boost the understanding and the optimization of electrochemical systems. 

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. 

The proposed workshop will last five days, and each day will be devoted to tackling a specific challenge. During the morning sessions renowned speakers will present a specific challenge topic, highlighting the open questions and limitations in current simulation methodology, while in the afternoon session there will be open discussions and brainstorming sessions led by invited participants. We envision this workshop will significantly contribute to the development of accurate methods to describe electrified solid-liquid interfaces by combining the expertise of leading scientists in the field with different backgrounds and approaches.