Adsorption of a superoxo O2- species on the pure and Ca-doped Sr3Ru2O7(001) surface

SURFACE SCIENCE

卷:680

Article

Mayr-Schmoelzer, Wernfried^1,2  Mittendorfer, Florian^1,2  Redinger, Josef^1,2 

[1] Vienna Univ Technol, Inst Appl Phys, Wiedner Hauptstr 8-10, A-1040 Vienna, Austria

[2] Vienna Univ Technol, Ctr Computat Mat Sci, Wiedner Hauptstr 8-10, A-1040 Vienna, Austria

关键词: Strontium ruthenate;    Sr3Ru2O7;    Oxygen;    Superoxo;    O-2 minus;    DFT;    GW;    RPA;   

DOI  :  10.1016/j.susc.2018.10.005

来源: Elsevier

【 摘 要 】

Only recently, the activation of oxygen molecules on clean defect-free transition metal oxide surfaces has been reported, for example on the CaO-terminated surface of the Ruddelsden-Popper perovskite Ca3Ru2O7(001). In this work we show that oxygen molecules adsorb as an activated superoxo species on a clean SrO-terminated surface of Sr3Ru2O7(001). At all coverages, the electrons activating the molecule originate from the subsurface RuO2 layer. At low coverages, the presence of a Ca dopant in the terminating SrO layer slightly increases the adsorption energy. At high coverage, DFT predicts a flat potential energy surface and a preferred adsorption of the O-2(-) near surface cations. Advanced many-electron calculations (RPA) predict adsorption energies of - 0.99 eV and - 0.49 eV per O-2(-) molecule for low and high coverages, respectively, and a preference for forming line-like structures in the latter case.

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