Dresden 2026 – scientific programme
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O: Fachverband Oberflächenphysik
O 66: Ultrafast electron dynamics at surface and interfaces III
O 66.10: Talk
Wednesday, March 11, 2026, 17:30–17:45, TRE/MATH
Electronic friction simulations of laser-driven hydrogen evolution from copper. Does surface coverage matter? — •Alexander Spears1, Wojciech G Stark2, and Reinhard J. Maurer1,3 — 1University of Vienna, AT — 2Imperial College London, UK — 3University of Warwick, UK
Plasmonic catalysts such as metal nanoparticles harness the energy transfer between light, electrons and phonons at interfaces to drive chemical reactivity at interfaces. However, even on clean metal surfaces with a regular structure, it is unclear whether these dynamics are the result of mode-selective energy transfer or photothermal heating effects. Molecular dynamics simulations with electronic friction (MDEF) offer a quantum-classical description of electron-phonon coupling and have previously been used to model ultrafast dynamics on metal surfaces. Using machine learning surrogate models to accelerate MDEF simulations, we show that mode-selective energy transfer has a negligible influence on light-driven hydrogen evolution from copper surfaces. By comparing energy partitioning in desorbed molecules, we conclude the choice of electronic friction approximation only determines the rate of energy transfer, while the energy distributions of desorbing molecules are governed by the potential energy surface. This suggests that thermal and laser-driven desorption may yield similar outcomes at low coverage. However, we expect mode-selective energy transfer to play a stronger role at higher coverage, and show preliminary results for surface coverage dependence in laser-driven desorption.
Keywords: photocatalysis; ultrafast dynamics; electron-phonon coupling; machine learning