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Comparison and correlation of structural disorder caused by anion Frenkel in affecting ion conduction of La2Hf2O7 and La2Mo2O9 as high performance electrolytes in SOFCs

Published online by Cambridge University Press:  14 August 2017

Mingzi Sun  and
Bolong Huang
Mingzi Sun
Affiliation:
Department of Applied Biology and Chemical Technology, The Hong Kong Polytechnic University, Hung Hom, Kowloon, Hong Kong SAR, China
Bolong Huang*
Affiliation:
Department of Applied Biology and Chemical Technology, The Hong Kong Polytechnic University, Hung Hom, Kowloon, Hong Kong SAR, China
*
*Email: bhuang@polyu.edu.hk
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Abstract

La2Hf2O7 and La2Mo2O9 as potential electrolytes for solid oxide fuel cells (SOFCs) have been investigated through first-principles calculations to understand the mechanism of ion motion. In La2Hf2O7, three unique types of positions that can form anion-Frenkel (a-Fr) pairs have been screened out and a reasonable continuous diffusion path constructed by these migration sites has also been suggested as the dominant cause of ion conduction. On the other side, excellent ion conductivity in La2Mo2O9 is more based on the short-range disorder induced by mobile structure. The thermodynamic properties comparison of La2Mo2O9 and La2Hf2O7 shows that the formation of a-Fr pairs in La2Mo2O9 will start at lower temperature because of higher degree of structural disorder and less constraints on oxygen ions.

Keywords

lanthanidedefectsionic conductor

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Type
Articles
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MRS Advances , Volume 2 , Issue 54: Energy Storage and Conversion , 2017 , pp. 3317 - 3322
Copyright
Copyright © Materials Research Society 2017 

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