Ordered hydroxyls on Ca3Ru2O7(001)

Daniel Halwidl, Wernfried Mayr-Schmölzer, David Fobes, Jin Peng, Zhiqiang Mao, Michael Schmid, Florian Mittendorfer, Josef Redinger and Ulrike Diebold ()
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Daniel Halwidl: TU Wien
Wernfried Mayr-Schmölzer: TU Wien
David Fobes: Tulane University
Jin Peng: Tulane University
Zhiqiang Mao: Tulane University
Michael Schmid: TU Wien
Florian Mittendorfer: TU Wien
Josef Redinger: TU Wien
Ulrike Diebold: TU Wien

Nature Communications, 2017, vol. 8, issue 1, 1-8

Abstract: 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.

Date: 2017
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DOI: 10.1038/s41467-017-00066-w

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