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During the exothermic adsorption of molecules at solid surfaces dissipationof the released energy occurs via the excitation of electronic and phononicdegrees of freedom. For metallic substrates the role of the nonadiabaticelectronic excitation channel has been controversially discussed, as theabsence of a band gap could favour an easy coupling to a manifold ofelectronhole pairs of arbitrarily low energies. We analyse this situation forthe highly exothermic showcase system of molecular oxygen dissociating atPd(100), using time-dependent perturbation theory applied to first-principleselectronic-structure calculations. For a range of different trajectories ofimpinging O2 molecules we compute largely varying electron-hole pair spectra,which underlines the necessity to consider the high-dimensionality of thesurface dynamical process when assessing the total energy loss into thisdissipation channel. Despite the high Pd density of states at the Fermi level,the concomitant non-adiabatic energy losses nevertheless never exceed about 5%of the available chemisorption energy. While this supports an electronicallyadiabatic description of the predominant heat dissipation into the phononicsystem, we critically discuss the non-adiabatic excitations in the context ofthe O2 spin transition during the dissociation process.

Electron-hole pairs during the adsorption dynamics of O2 on Pd(100) - Exciting or not?