Cation dopant sites in the CaZrO3 proton conductor: a combined EXAFS and computer simulation study

Davies, R.A. and Islam, M.S. and Chadwick, Alan V. and Rush, G.E. (2000) Cation dopant sites in the CaZrO3 proton conductor: a combined EXAFS and computer simulation study. Solid State Ionics, 130 (1-2). pp. 115-122. ISSN 0167-2738. (The full text of this publication is not available from this repository)

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Official URL
http://dx.doi.org/10.1016/S0167-2738(00)00573-7

Abstract

Ceramics of pure, 5% Yb- and 5% Nd-doped CaZrO3 were prepared and investigated using extended X-ray absorption fine structure (EXAFS) spectroscopy and computer simulation techniques. The EXAFS results reveal that Yb3+ behaves as an acceptor-dopant, substituting for Zr4+, while the larger Nd3- lanthanide dopant behaves as a donor-dopant, substituting for Ca2+. The EXAFS results ale borne out by atomistic modelling where small lanthanide dopants are predicted to substitute on the Zr4+ site (with oxygen vacancy compensation that is vital for proton incorporation), while larger lanthanide dopants substitute on the Ca2+ site. The drop in proton conductivity exhibited for the larger lanthanides may be related to the reduced oxygen vacancy concentration arising from dopant site-selectivity. (C) 2000 Elsevier Science BN. All rights reserved.

Item Type: Article
Uncontrolled keywords: calcium zirconate; EXAFS; atomistic simulation; defect chemistry; protons
Subjects: Q Science > QC Physics
Divisions: Faculties > Science Technology and Medical Studies > School of Physical Sciences
Depositing User: P. Ogbuji
Date Deposited: 28 Mar 2009 22:33
Last Modified: 30 Jun 2014 15:39
Resource URI: http://kar.kent.ac.uk/id/eprint/16359 (The current URI for this page, for reference purposes)
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