Journal article
The influence of oxygen vacancies and La doping on the surface structure of NaTaO3
Computational materials science, v 103, pp 1-7
01 Jun 2015
Featured in Collection : UN Sustainable Development Goals @ Drexel
Abstract
Doping of the semiconductor photocatalyst NaTaO3 with La is known to produce stepped features on the surfaces. Similar stepped-surface features can be produced in the undoped material by repeated high temperature calcination. In this work, density functional theory calculations for both La-doped and undoped NaTaO3 bulk and surfaces have been carried out to explore the hypothesis that La doping and high T calcination produce a common effect that favors the formation of stepped surfaces. It is found that La doping and oxygen vacancies lead to similar zig-zag distortions in the surface structure. It is suggested that this zig-zag distortion may induce the formation of the stepped-surface structures. (C) 2015 Elsevier B.V. All rights reserved.
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Details
- Title
- The influence of oxygen vacancies and La doping on the surface structure of NaTaO3
- Creators
- Xiang Liu - Drexel UniversityKarl Sohlberg - Drexel University
- Publication Details
- Computational materials science, v 103, pp 1-7
- Publisher
- Elsevier
- Number of pages
- 7
- Resource Type
- Journal article
- Language
- English
- Academic Unit
- Chemistry
- Web of Science ID
- WOS:000353377100001
- Scopus ID
- 2-s2.0-84925692065
- Other Identifier
- 991019168555304721
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InCites Highlights
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- Web of Science research areas
- Materials Science, Multidisciplinary