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Oxygen Defects at Reducible Oxide Surfaces: The Example of Ceria and Vanadia

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Defects at Oxide Surfaces

Part of the book series: Springer Series in Surface Sciences ((SSSUR,volume 58))

Abstract

Cerium and vanadium oxide-based systems play a major role in a variety of technological applications, with the reducibility of the systems being crucial to their functionality in the applications. The in-depth understanding and control of the type, density, and distribution of oxygen vacancies provide a means to influence the electronic structure and to tailor the systems’ functionality. Hence, a great deal of experimental and theoretical work has been devoted to the study of partially reduced ceria and vanadia, both surfaces and bulk. Here, theoretical data for structural and electronic properties and energetic quantities related to the formation and interaction of neutral oxygen vacancies at the CeO2(111) and V2O5(001) surfaces are reviewed, discussed and compared. Experimental findings on oxygen defects in ceria and vanadia are briefly reported. Special attention is given to the fate of the electrons left in the system upon vacancy formation, the vacancy-induced lattice relaxation, whether vacancies agglomerate or repel each other, and the ability of state-of-the-art quantum-mechanical methods to provide an accurate decription of the geometric and electronic structures of the partially reduced oxide systems as well as reliable oxygen defect formation energies.

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Acknowledgments

I am most indebted to my collaborators Juarez L.F. da Silva, Cristina Popa, Joachim Sauer, and Gustavo Murgida, who have contributed substantially over the last few years to the study of oxygen defects at cerium oxide surfaces; Joachim Paier and Christopher Penschke are thanked for discussions on their recent work on the same topic. I thank Rémy Fortrie together with Joachim Sauer for our joint work on reduced vanadium oxide surfaces. I also thank Niklas Nilius, Shamil Shaikhutdinov and Hans-Joachim Freund for the fruitful collaboration and Geoff Thornton and Michael Reichling for useful discussions. The German Science Foundation (DFG) within the finished SFB 546, the Spanish Ministry of Economy and Competitiveness (Grant No. CTQ2012-32928) and the COST Action CM1104 are gratefully acknowledged.

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  1. Institute of Catalysis and Petrochemistry-CSIC, Marie Curie 2, 28049, Madrid, Spain

    María Verónica Ganduglia-Pirovano

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  1. María Verónica Ganduglia-Pirovano
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Correspondence to María Verónica Ganduglia-Pirovano .

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  1. Paris Institute of Nanoscience, University Pierre and Marie Curie, Paris, France

    Jacques Jupille

  2. Department of Chemistry, University College London, London, United Kingdom

    Geoff Thornton

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Ganduglia-Pirovano, M.V. (2015). Oxygen Defects at Reducible Oxide Surfaces: The Example of Ceria and Vanadia. In: Jupille, J., Thornton, G. (eds) Defects at Oxide Surfaces. Springer Series in Surface Sciences, vol 58. Springer, Cham. https://doi.org/10.1007/978-3-319-14367-5_5

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