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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. 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
Subjects:	Q Science > QD Chemistry
Divisions:	Administration > Vice Chancellor's Office Faculty of Science > Physics
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
Date:	2010
Volume:	Vol.20
Number:	No.14
Number of Pages:	7
Page Range:	pp. 2766-2772
Identification Number:	10.1039/b924220a
Status:	Peer Reviewed
Publication Status:	Published
Access rights to Published version:	Restricted or Subscription Access
Funder:	Engineering and Physical Sciences Research Council (EPSRC)
Grant number:	EP/F013248/1 (EPSRC)
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URI:	http://wrap.warwick.ac.uk/id/eprint/6191