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A DFT Study of the Reactivity of Anatase TiO2 and Tetragonal ZrO2 Stepped Surfaces Compared to the Regular (101) Terraces

Chemphyschem, 2015-12, Vol.16 (17), p.3642-3651 [Peer Reviewed Journal]

2015 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim ;2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim. ;2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim ;ISSN: 1439-4235 ;EISSN: 1439-7641 ;DOI: 10.1002/cphc.201500619 ;PMID: 26395103

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  • Title:
    A DFT Study of the Reactivity of Anatase TiO2 and Tetragonal ZrO2 Stepped Surfaces Compared to the Regular (101) Terraces
  • Author: Tosoni, Sergio ; Chen, Hsin-Yi Tiffany ; Pacchioni, Gianfranco
  • Subjects: metal nanoparticles ; nucleation ; oxides ; self-assembly ; stepped surfaces
  • Is Part Of: Chemphyschem, 2015-12, Vol.16 (17), p.3642-3651
  • Description: It is generally assumed that low‐coordinated sites at extended defects of oxide surfaces like steps or edges are more reactive than the regular, fully coordinated sites at the flat terraces. In this work we have considered the properties of stepped surfaces of anatase TiO2 and tetragonal ZrO2 by means of periodic DFT+U calculations. For both oxides, the stability of oxygen vacancies located near the step edges is compared to that of the same defects at the regular terraces. The capability of the steps to induce nucleation of metal nanoparticles on the surface has been evaluated by simulating the adsorption of a single ruthenium adatom. We conclude that, for anatase, step edges have no particular role in favouring the reduction of the oxide by reducing the cost for oxygen ion; in the same way, there is no special role of the stepped anatase surface in stabilizing adsorbed Ru atoms. On the contrary, step edges on zirconia display some capability to stabilise oxygen vacancies and ruthenium adatoms. Know your steps: The formation of oxygen vacancies and the adsorption of Ru atoms on stepped surfaces of anatase TiO2 and tetragonal ZrO2 is studied with periodic DFT calculations. On TiO2 surfaces steps behave like terraces, while on ZrO2 the steps show a stabilizing capability toward oxygen vacancies and metal adatoms.
  • Publisher: Germany: Blackwell Publishing Ltd
  • Language: English
  • Identifier: ISSN: 1439-4235
    EISSN: 1439-7641
    DOI: 10.1002/cphc.201500619
    PMID: 26395103
  • Source: Alma/SFX Local Collection
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