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 show how my methodologies may be applied to predicting kinetic barriers in electrocatalysis, corrosion, and sensing and electromigration in electrochemical junctions.
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,
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