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Hazardous Doping for Photo-Electrochemical Conversion: The Case of Nb-Doped Fe(2)O(3) from First Principles
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 (Fe(2)O...
Autores principales: | , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
MDPI
2015
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6332189/ https://www.ncbi.nlm.nih.gov/pubmed/26556324 http://dx.doi.org/10.3390/molecules201119668 |
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author | Yatom, Natav Caspary Toroker, Maytal |
author_facet | Yatom, Natav Caspary Toroker, Maytal |
author_sort | Yatom, Natav |
collection | PubMed |
description | 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 (Fe(2)O(3)), 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 Fe(2)O(3). We find a direct correlation between the charge of the dopant, the charge on the surface of the Fe(2)O(3) 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. |
format | Online Article Text |
id | pubmed-6332189 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2015 |
publisher | MDPI |
record_format | MEDLINE/PubMed |
spelling | pubmed-63321892019-01-24 Hazardous Doping for Photo-Electrochemical Conversion: The Case of Nb-Doped Fe(2)O(3) from First Principles Yatom, Natav Caspary Toroker, Maytal Molecules Article 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 (Fe(2)O(3)), 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 Fe(2)O(3). We find a direct correlation between the charge of the dopant, the charge on the surface of the Fe(2)O(3) 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. MDPI 2015-11-04 /pmc/articles/PMC6332189/ /pubmed/26556324 http://dx.doi.org/10.3390/molecules201119668 Text en © 2015 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons by Attribution (CC-BY) license (http://creativecommons.org/licenses/by/4.0/). |
spellingShingle | Article Yatom, Natav Caspary Toroker, Maytal Hazardous Doping for Photo-Electrochemical Conversion: The Case of Nb-Doped Fe(2)O(3) from First Principles |
title | Hazardous Doping for Photo-Electrochemical Conversion: The Case of Nb-Doped Fe(2)O(3) from First Principles |
title_full | Hazardous Doping for Photo-Electrochemical Conversion: The Case of Nb-Doped Fe(2)O(3) from First Principles |
title_fullStr | Hazardous Doping for Photo-Electrochemical Conversion: The Case of Nb-Doped Fe(2)O(3) from First Principles |
title_full_unstemmed | Hazardous Doping for Photo-Electrochemical Conversion: The Case of Nb-Doped Fe(2)O(3) from First Principles |
title_short | Hazardous Doping for Photo-Electrochemical Conversion: The Case of Nb-Doped Fe(2)O(3) from First Principles |
title_sort | hazardous doping for photo-electrochemical conversion: the case of nb-doped fe(2)o(3) from first principles |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6332189/ https://www.ncbi.nlm.nih.gov/pubmed/26556324 http://dx.doi.org/10.3390/molecules201119668 |
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