Young Researchers' School on Theory and Simulation in Electrochemical Conversion Processes
CECAM-FR-MOSER, École Normale Supérieure - 46 Rue d'Ulm, Paris (France)
Electrochemical processes are the cornerstone of green chemistry and energy-conversion devices. The accurate modelling of electrocatalytic reactions in the presence of electric fields, in particular, is key to shed light on the mechanisms that ruled the formation of life (i.e., prebiotic chemistry) as well as to study the reduction/oxidation processes involved in the synthesis of value-added chemicals.
The theoretical treatment of electrochemical phenomena is characterised by a high level of complexity. Non-trivial chemistry and electrodynamics are intertwined to form an intrinsically multiscale model, with subsystems that can be treated only at the atomistic level, while others as a continuum.
From a methodological perspective, the simulation of the system’s dynamics at the atomic scale in the presence of applied potentials benefits from a number of advancements that have brought the modelling of electrode-reactants-electrolytes interactions from a fairly quantitative to a strikingly accurate predictive ability .
On the one hand, grand-canonical density functional theory (GC-DFT) methods have been extensively used to simulate the quantum properties of electrochemical interfaces by keeping the metal electrode at a fixed electrochemical potential, while introducing the self-consistent interaction with the electrolyte solution through a polarizable continuum medium [2-5]. Because of their first-principles nature, these approaches have proven to be particularly suited for the simulation of electrochemical reactions and the rationalisation of absorption mechanisms .
On the other hand, constant-potential molecular dynamics (MD) methods have been used for the classical atomistic modelling of complete electrochemical cells under an applied voltage, paving the way to the accurate simulation of energy-storage devices [7,8]. In this context, recent advancements in classical density functional theories (c-DFT) are also acquiring considerable attention as a valuable strategy to compute accurate solvation free-energies of electrochemical interfaces and gain new insights on the thermodynamic stability of electrochemical products and reactants [9,10].
Furthermore, the modern theory of polarisation  and its application to deal with finite electric fields  or electric displacement fields  fostered recent advancements in the modelling of metal-electrolyte interactions, which open avenues to introduce an explicit treatment of the electrolyte while maintaining a quantum-level description of the system [14,15]. On this front, equivariant and long-range machine-learning methods [16-18] hold great promise in overcoming the time and length scale limit associated with current first-principles approaches and predicting the non-local electronic response of the electrochemical interface under applied fields .
Besides invited talks and pratical tutorial given by leading scientists in the field, we also envision selected contributions from the participants.
The deadline for abstract submission is March 24, 2023.
If you want to submit an oral or a poster contribution to the event, please specify this is the CECAM application form, which appears after clicking on "Participate" in this webpage. In the application form, include the contribution title and abstract in the section "Your message". Please specify if you apply for an oral contribution or a poster.
In order to facilitate the organisation of coffee breaks, refreshments, and social dinner, we ask participants to register by April 17, 2023, and to indicate any dietary restriction in the section "My participation" in the CECAM dashboard webpage of the conference.
Andrea Grisafi (École Normale Supérieure, PSL) - Organiser
Alessandra Serva (Sorbonne Université & CNRS) - Organiser
Rodolphe Vuilleumier (Sorbonne Université - ENS-PSL) - Organiser
Sara Isaline Laporte (University of Milan Bicocca) - Organiser
Federico Grasselli (EPFL) - Organiser
Kevin Rossi (EPFL) - Organiser