Abstract
Atomistic computer modelling techniques are used to investigate the substitution of dopants in the CaZrO 3 perovskite and the incorporation of protons in the Ba 2In 2O 5 brownmillerite. The defect calculations on CaZrO 3 predict that small trivalent cations show Zr-site selectivity with oxygen vacancy compensation, while larger cations show Ca-site selectivity with Ca vacancy compensation. EXAFS experiments on doped CaZrO 3 demonstrate Yb and Nd substitution at Zr and Ca sites, respectively, in agreement with the simulations. Finally, several water incorporation reactions in Ba 2In 2O 5 have been examined, including mechanisms involving oxygen interstitial sites.
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