Dresden 2011 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 12: Metal substrates: Adsorption of O / H and inorganic molecules I
O 12.6: Vortrag
Montag, 14. März 2011, 16:15–16:30, WIL A317
Electron-Hole Pairs during Adsorption Dynamics of O2 on Pd(100) – Exciting or not? — •Jörg Meyer1,2 and Karsten Reuter1,2 — 1Fritz-Haber-Institut der Max-Planck-Gesellschaft, Berlin, Germany — 2Technische Universität München, Germany
Diminishing resources have made energy research become more and more prominent over the recent years. Energy conversion and dissipation at interfaces are two examples about which microscopic knowledge is limited at best – despite their fundamental importance e.g. during catalytic reactions at surfaces. Theoretical first-principles based modeling can provide important insights on corresponding underlying elementary processes. Non-adiabatic excitations of electron-hole pairs during adsorption of molecules on metal surfaces fall into this category and have been controversially discussed only recently [1]. Therefore, we have investigated their importance for O2-adsorption on Pd(100), a representative showcase for heterogeneous catalysis. Using our efficient implementation of a computationally appealing perturbative approach [2], we have obtained electron-hole pair spectra for several trajectories of different statistical relevance. Concomitant non-adiabatic energy losses do not exceed 4% of the available chemisorption energy, pointing towards other more dominant energy dissipation channels for this system. The role of the spin transition will be critically discussed.
[1] J. I. Juaristi et al., Phys. Rev. Lett. 100, 116102 (2008); A. C. Luntz et al., ibid. 102, 109601 (2009); J. I. Juaristi et al., ibid. 102, 109602 (2009).
[2] M. Timmer and P. Kratzer, Phys. Rev. B 79, 165407 (2009).