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Molecules 2015, 20(11), 19900-19906; doi:10.3390/molecules201119668

Hazardous Doping for Photo-Electrochemical Conversion: The Case of Nb-Doped Fe2O3 from First Principles

Department of Materials Science and Engineering, Technion—Israel Institute of Technology, Haifa 32000, Israel
Author to whom correspondence should be addressed.
Academic Editor: Sergei Manzhos
Received: 2 October 2015 / Revised: 26 October 2015 / Accepted: 26 October 2015 / Published: 4 November 2015
(This article belongs to the Special Issue Molecular Engineering for Electrochemical Power Sources)
View Full-Text   |   Download PDF [1941 KB, uploaded 4 November 2015]   |  


The challenge of improving the efficiency of photo-electrochemical devices is often addressed through doping. However, this strategy could harm performance. Specifically, as demonstrated in a recent experiment, doping one of the most widely used materials for water splitting, iron (III) oxide (Fe2O3), with niobium (Nb) can still result in limited efficiency. In order to better understand the hazardous effect of doping, we use Density Functional Theory (DFT)+U for the case of Nb-doped Fe2O3. We find a direct correlation between the charge of the dopant, the charge on surface of the Fe2O3 material, and the overpotential required for water oxidation reaction. We believe that this work contributes to advancing our understanding of how to select effective dopants for materials. View Full-Text
Keywords: water splitting; Density Functional Theory; DFT+U; iron oxides; doping water splitting; Density Functional Theory; DFT+U; iron oxides; doping

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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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MDPI and ACS Style

Yatom, N.; Toroker, M.C. Hazardous Doping for Photo-Electrochemical Conversion: The Case of Nb-Doped Fe2O3 from First Principles. Molecules 2015, 20, 19900-19906.

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