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Ordered hydroxyls on Ca3Ru2O7(001)

Author

Listed:
  • Daniel Halwidl

    (TU Wien)

  • Wernfried Mayr-Schmölzer

    (TU Wien
    TU Wien)

  • David Fobes

    (Tulane University)

  • Jin Peng

    (Tulane University)

  • Zhiqiang Mao

    (Tulane University)

  • Michael Schmid

    (TU Wien)

  • Florian Mittendorfer

    (TU Wien
    TU Wien)

  • Josef Redinger

    (TU Wien
    TU Wien)

  • Ulrike Diebold

    (TU Wien)

Abstract

As complex ternary perovskite-type oxides are increasingly used in solid oxide fuel cells, electrolysis and catalysis, it is desirable to obtain a better understanding of their surface chemical properties. Here we report a pronounced ordering of hydroxyls on the cleaved (001) surface of the Ruddlesden-Popper perovskite Ca3Ru2O7 upon water adsorption at 105 K and subsequent annealing to room temperature. Density functional theory calculations predict the dissociative adsorption of a single water molecule (E ads = 1.64 eV), forming an (OH)ads group adsorbed in a Ca-Ca bridge site, with an H transferred to a neighboring surface oxygen atom, Osurf. Scanning tunneling microscopy images show a pronounced ordering of the hydroxyls with (2 × 1), c(2 × 6), (1 × 3), and (1 × 1) periodicity. The present work demonstrates the importance of octahedral rotation and tilt in perovskites, for influencing surface reactivity, which here induces the ordering of the observed OH overlayers.

Suggested Citation

  • Daniel Halwidl & Wernfried Mayr-Schmölzer & David Fobes & Jin Peng & Zhiqiang Mao & Michael Schmid & Florian Mittendorfer & Josef Redinger & Ulrike Diebold, 2017. "Ordered hydroxyls on Ca3Ru2O7(001)," Nature Communications, Nature, vol. 8(1), pages 1-8, December.
    • Handle: RePEc:nat:natcom:v:8:y:2017:i:1:d:10.1038_s41467-017-00066-w
    DOI: 10.1038/s41467-017-00066-w
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