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Selective Solvent-Induced Stabilization of Polar Oxide Surfaces in an Electrochemical Environment.
Yoo, Su-Hyun; Todorova, Mira; Neugebauer, Jörg.
Afiliación
  • Yoo SH; Department of Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max-Planck-Str. 1, D-40237 Düsseldorf, Germany.
  • Todorova M; Department of Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max-Planck-Str. 1, D-40237 Düsseldorf, Germany.
  • Neugebauer J; Department of Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max-Planck-Str. 1, D-40237 Düsseldorf, Germany.
Phys Rev Lett ; 120(6): 066101, 2018 Feb 09.
Article en En | MEDLINE | ID: mdl-29481276
The impact of an electrochemical environment on the thermodynamic stability of polar oxide surfaces is investigated for the example of ZnO(0001) surfaces immersed in water using density functional theory calculations. We show that solvation effects are highly selective: They have little effect on surfaces showing a metallic character, but largely stabilize semiconducting structures, particularly those that have a high electrostatic penalty in vacuum. The high selectivity is shown to have direct consequences for the surface phase diagram and explains, e.g., why certain surface structures could be observed only in an electrochemical environment.
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: Phys Rev Lett Año: 2018 Tipo del documento: Article País de afiliación: Alemania Pais de publicación: Estados Unidos
Texto completo
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: Phys Rev Lett Año: 2018 Tipo del documento: Article País de afiliación: Alemania Pais de publicación: Estados Unidos