Berlin 2018 – scientific programme
Parts | Days | Selection | Search | Updates | Downloads | Help
O: Fachverband Oberflächenphysik
O 38: Metal substrates: Adsorption of atoms and inorganic molecules
O 38.2: Talk
Tuesday, March 13, 2018, 14:15–14:30, MA 144
First-Principles Compressed-Sensing Study of Oxygen Adsorption at Transition-Metal Surfaces — Somayeh Faraji1,2, •Sergey V. Levchenko1, Runhai Ouyang1, Luca M. Ghiringhelli1, and Matthias Scheffler1 — 1Fritz-Haber-Institut der MPG, Berlin 14195, Germany — 2Faradayweg 4-6
Understanding the interaction of transition metals (TMs) and alloys with reactive species such as oxygen is important for the design of new catalysts [1]. We use density-functional theory calculations combined with compressed sensing to identify descriptors for adsorption energy of O atom at flat and stepped TM surfaces. The RPBE functional [2] is chosen based on its performance in comparison to available experimental results. Using sure independence screening with the l0 sparsifying operator (SISSO) [3], we identify physically interpretable descriptors that predict O adsorption energies based solely on properties of involved species, bulk, and clean surfaces. The maximum absolute error of the prediction is within 0.25 eV. The identified descriptor is built from the following contributions describing the strength of the surface-O interaction: i) surface energy, ii) number of valence electrons in the metal atom, iii) d-band center, iv) difference between the work function and O ionization energy, and v) difference between the d-band center and the s-level of the metal atom.
[1] A. Vojvodic and J. K. Nørskov, National Sci. Rev. 2, 140 (2015)
[2] B. Hammer et al., Phys. Rev. B 59, 7413 (1999)
[3] R. Ouyang et al., arXiv:1710.03319 (2017)