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Surface Termination of Fe3O4(111) Films Studied by CO Adsorption Revisited

MPG-Autoren
http://pubman.mpdl.mpg.de/cone/persons/resource/persons129837

Mirabella,  Francesca
Chemical Physics, Fritz Haber Institute, Max Planck Society;

http://pubman.mpdl.mpg.de/cone/persons/resource/persons199396

Zaki,  Eman
Chemical Physics, Fritz Haber Institute, Max Planck Society;

http://pubman.mpdl.mpg.de/cone/persons/resource/persons130817

Ivars Barcelo,  Francisco
Chemical Physics, Fritz Haber Institute, Max Planck Society;

http://pubman.mpdl.mpg.de/cone/persons/resource/persons22106

Shaikhutdinov,  Shamil K.
Chemical Physics, Fritz Haber Institute, Max Planck Society;

http://pubman.mpdl.mpg.de/cone/persons/resource/persons21524

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

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Zitation

Li, X., Paier, J., Sauer, J., Mirabella, F., Zaki, E., Ivars Barcelo, F., et al. (2017). Surface Termination of Fe3O4(111) Films Studied by CO Adsorption Revisited. The Journal of Physical Chemistry B. doi:10.1021/acs.jpcb.7b04228.


Zitierlink: http://hdl.handle.net/11858/00-001M-0000-002D-CBA6-E
Zusammenfassung
Although the (111) surface of Fe3O4 (magnetite) has been investigated for more than 20 years, substantial controversy remains in the literature regarding the surface termination proposed based on structural and adsorption studies. The present article provides density functional theory results that allow to rationalize experimental results of infrared reflection–absorption spectroscopy and temperature-programmed desorption studies on CO adsorption, thus leading to a unified picture in which the Fe3O4(111) surface is terminated by a 1/4 monolayer of tetrahedrally coordinated Fe3+ ions on top of a close-packed oxygen layer as previously determined by low energy electron diffraction. However, surface defects play a crucial role in adsorption properties and may dominate chemical reactions on Fe3O4(111) when exposed to the ambient.