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Issue 17, 2014
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O vacancies on steps on the CeO2(111) surface

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Cerium dioxide is a compound important for heterogeneous catalysis, energy technologies, biomedical applications, etc. One of its most remarkable properties is low O vacancy (Ovac) formation energy Ef. Nanostructuring of ceria was shown to decrease Ef and to make the oxide material more active in oxidative reactions. Here we investigate computationally formation of Ovac on CeO2(111) surfaces nanostructured by steps with experimentally observed structures. To facilitate the search for Ovac + 2Ce3+ configurations that yield the lowest Ef values we proposed and employed an efficient computational scheme where DFT + U calculations were preceded by a pre-screening procedure based on the results of plain DFT calculations. Ef values on the steps were calculated to be up to 0.7 eV lower than on a regular CeO2(111) surface. Some energetically stable Ovac + 2Ce3+ configurations were found to include subsurface Ce3+ ions. The present results quantify to what extent the roughness of the CeO2(111) surface affects its reducibility.

Graphical abstract: O vacancies on steps on the CeO2(111) surface

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Publication details

The article was received on 10 Jan 2014, accepted on 21 Feb 2014 and first published on 21 Feb 2014

Article type: Paper
DOI: 10.1039/C4CP00136B
Citation: Phys. Chem. Chem. Phys., 2014,16, 7823-7829

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    O vacancies on steps on the CeO2(111) surface

    S. M. Kozlov and K. M. Neyman, Phys. Chem. Chem. Phys., 2014, 16, 7823
    DOI: 10.1039/C4CP00136B

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