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Protonic defects and water incorporation in Si and Ge-based apatite ionic conductors
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Panchmatia, P. M., Orera, A., Kendrick, E., Hanna, John V., Smith, Mark E., Slater, P. R. and Islam, M. S. (2010) Protonic defects and water incorporation in Si and Ge-based apatite ionic conductors. Journal of Materials Chemistry, Vol.20 (No.14). pp. 2766-2772. doi:10.1039/b924220a ISSN 0959-9428.
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Official URL: http://dx.doi.org/10.1039/B924220A
Abstract
Apatite-type oxide-ion conductors have attracted considerable interest as potential fuel cell electrolytes. Atomistic modelling techniques have been used to investigate oxygen interstitial sites, protonic defects and water incorporation in three silicate and three germanate-based apatite-systems, namely La8Ba2(SiO4)(6)O-2, La-9.33(SiO4)(6)O-2, La-9.67(SiO4)(6)O-2.5, La8Ba2(GeO4)(6)O-2, La-9.33(GeO4)(6)O-2, and La-9.67(GeO4)(6)O-2.5. The simulation models reproduce the complex experimental structures for all of these systems. The interstitial defect simulations have examined the lowest energy configuration and confirm this site to be near the Si/GeO4 tetrahedra. The water incorporation calculations identify the O-H protonic site to be along the O-4 oxygen channel as seen in naturally occurring hydroxy-apatites. The results also show more favourable and exothermic water incorporation energies for the germanate based apatites. This is consistent with recent experimental work, which shows that Ge-apatites take up water more readily than the silicate analogues.
Item Type: | Journal Article | ||||
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Subjects: | Q Science > QD Chemistry | ||||
Divisions: | Administration > University Executive Office Faculty of Science, Engineering and Medicine > Science > Physics |
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Library of Congress Subject Headings (LCSH): | Ions -- Migration and velocity -- Mathematical models, Apatite, Fuel cells -- Design and construction, Fuel cells -- Mathematical models | ||||
Journal or Publication Title: | Journal of Materials Chemistry | ||||
Publisher: | Royal Society of Chemistry | ||||
ISSN: | 0959-9428 | ||||
Official Date: | 2010 | ||||
Dates: |
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Volume: | Vol.20 | ||||
Number: | No.14 | ||||
Number of Pages: | 7 | ||||
Page Range: | pp. 2766-2772 | ||||
DOI: | 10.1039/b924220a | ||||
Status: | Peer Reviewed | ||||
Publication Status: | Published | ||||
Access rights to Published version: | Restricted or Subscription Access | ||||
Date of first compliant deposit: | 3 December 2015 | ||||
Date of first compliant Open Access: | 3 December 2015 | ||||
Funder: | Engineering and Physical Sciences Research Council (EPSRC) | ||||
Grant number: | EP/F013248/1 (EPSRC) |
Data sourced from Thomson Reuters' Web of Knowledge
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