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Defect complexes in Li-doped MgO

MPS-Authors
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Richter,  Norina
Theory, Fritz Haber Institute, Max Planck Society;

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Stavale,  Fernando
Chemical Physics, Fritz Haber Institute, Max Planck Society;

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Levchenko,  Sergey V.
Theory, Fritz Haber Institute, Max Planck Society;

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Nilius,  Niklas
Chemical Physics, Fritz Haber Institute, Max Planck Society;
Carl von Ossietzky Universität Oldenburg, Institut für Physik;

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Freund,  Hans-Joachim
Chemical Physics, Fritz Haber Institute, Max Planck Society;

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Scheffler,  Matthias
Theory, Fritz Haber Institute, Max Planck Society;

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PhysRevB.91.195305.pdf
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Citation

Richter, N., Stavale, F., Levchenko, S. V., Nilius, N., Freund, H.-J., & Scheffler, M. (2015). Defect complexes in Li-doped MgO. Physical Review B, 91(19): 195305. doi:10.1103/PhysRevB.91.195305.


Cite as: https://hdl.handle.net/11858/00-001M-0000-0026-B9C4-9
Abstract
Magnesium oxide (MgO) is used in a variety of industrial applications due to its low cost and structural stability. In heterogeneous catalysis, MgO and Li-doped MgO have been studied as catalysts for the oxidative coupling of methane. In this work, we analyze the structure and stability of defect complexes comprising Li dopants and oxygen vacancies in MgO, combining scanning tunnelling microscopy, photon-emission experiments, and density-functional theory computations. The experimental results strongly indicate that after annealing Li-doped MgO to temperatures of 600 K and higher, Li evaporates from the surface, but Li defects, such as substitutional defects, interstitials, or defect complexes comprising Li remain in the bulk. Our calculations show that bulk defect complexes containing F2+ color centers, that have donated their two electrons to two adjacent Li defects, are the most stable configurations at realistic pressure and temperature conditions