Characterization of Hole States at the Zn-Doped Hematite/Water Interface from Ab Initio Simulations

Hole states at the surface of hematite (α-Fe2O3) are highly influential in the material’s performance as a photoanode for the oxygen evolution reaction. Zn-doping of hematite is known to both lower the overpotential for oxygen evolution and introduce hole carriers near the surface. In this work, hol...

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Veröffentlicht in:	ACS catalysis 2023-04, Vol.13 (8), p.5298-5306
Hauptverfasser:	Goldsmith, Zachary K., Ding, Zhutian, Selloni, Annabella
Format:	Artikel
Sprache:	eng
Schlagworte:	ab initio molecular dynamics defect states doping hematite INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY OER
Online-Zugang:	Volltext
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