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Interplay between Adsorbates and Polarons: CO on Rutile TiO2(110)

Michele Reticcioli, Igor Sokolović, Michael Schmid, Ulrike Diebold, Martin Setvin, and Cesare Franchini
Phys. Rev. Lett. 122, 016805 – Published 9 January 2019
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Abstract

Polaron formation plays a major role in determining the structural, electrical, and chemical properties of ionic crystals. Using a combination of first-principles calculations, scanning tunneling microscopy, and atomic force microscopy, we analyze the interaction of polarons with CO molecules adsorbed on the reduced rutile TiO2(110) surface. Adsorbed CO shows attractive coupling with polarons in the surface layer, and repulsive interaction with polarons in the subsurface layer. As a result, CO adsorption depends on the reduction state of the sample. For slightly reduced surfaces, many adsorption configurations with comparable adsorption energies exist and polarons reside in the subsurface layer. At strongly reduced surfaces, two adsorption configurations dominate: either inside an oxygen vacancy, or at surface Ti5c sites, coupled with a surface polaron. Similar conclusions are predicted for TiO2(110) surfaces containing near-surface Ti interstitials. These results show that polarons are of primary importance for understanding the performance of polar semiconductors and transition metal oxides in catalysis and energy-related applications.

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  • Received 13 July 2018
  • Revised 26 November 2018

DOI:https://doi.org/10.1103/PhysRevLett.122.016805

© 2019 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

Michele Reticcioli1, Igor Sokolović2, Michael Schmid2, Ulrike Diebold2, Martin Setvin2,*, and Cesare Franchini1,3,†

  • 1University of Vienna, Faculty of Physics and Center for Computational Materials Science, Vienna 1090, Austria
  • 2Institute of Applied Physics, Technische Universität Wien, Vienna 1090, Austria
  • 3Dipartimento di Fisica e Astronomia, Università di Bologna, 40127 Bologna, Italy

  • *setvin@iap.tuwien.ac.at
  • cesare.franchini@univie.ac.at

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Issue

Vol. 122, Iss. 1 — 11 January 2019

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