[Zurück]

F. Libisch:
"Using embedding theory to describe dissociative chemisorbtion of molecules on metal surfaces";
Vortrag: Gastvortrag am Institut für Physik, Rice University, Houston, Texas, USA (eingeladen); 06.08.2018 - 08.08.2018.

Dissociative chemisorption of gas molecules on metal surfaces pose a challenging problem for theory: the charge transfer
processes at the surface require high-level descriptions beyond density functional theory. The modeling of photocatalytic
processes additionally requires excited states, which cannot reliably be treated by ground state theories such as density
functional theory. Unfortunately, correlated wavefunction techniques capable of describing both charge transfer and
excited states cannot readily treat extended systems such as metal surfaces. We therefore use embedding schemes
to combine a mean-field description of the metal surface with a high-level description of the absorbed molecule. I review
a few application cases such as O2 on the Al(111) [1] and show how our approach not only corrects for the deficiencies of
density functional theory [1], but also yields adsorption rates quantitatively comparable to experiments [2].

[1] F. Libisch et al. Physical Review Letters 109, 198303 (2012)
[2] R. Yin et al., J Phys Chem Lett. 9, 3271 (2018)