Enabling the first-principles modelling of electrochemical interfaces at the molecular level

In this talk, I will outline the key challenges in simulating electrified interfaces at the nanoscale and demonstrate how I address them by implementing voltage control in ab initio molecular dynamics [1–3]. Focusing on the Pt(111)–water interface, I will present the first direct, atomic-scale observations of this interface under operating conditions, revealing how the applied potential reorganises the interfacial nanostructure, modulates polarisation mechanisms, and alters chemisorption energies [3–5]. I will then briefly highlight my plan to develop machine-learning force fields that retain near-DFT accuracy while running orders of magnitude faster, and show how my methodologies may be applied to predicting kinetic barriers in electrocatalysis, corrosion, and sensing.

1. Ahart, C., Chulkov, S. and Cucinotta*, C.S., J. Chem. Theory Comput., 2024 20, 6772.
2. Buraschi, M. Horsfield, A. P., Cucinotta*, C. S., JPCL, 2024, 15(18), 4872.
3. Khatib, R., Kumar, A., Sanvito, S., Sulpizi, M. and Cucinotta*, C. S., Electrochim. Acta, 2021, 391, 138875.
4. Darby, M. T., Cucinotta*, C. S., Curr. Op. Electrochem., 2022, 36, 101118.
5. Raffone, F, Khatib, R; Sulpizi, M. and C. S. Cucinotta*, C. S., Commun. Chem., 2025, 8,

Zoom: https://dipc-org.zoom.us/j/93371748239
YouTube: https://youtube.com/live/16R5nFSxzfs