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

Mingzi Sun; Bolong Huang

doi:10.1557/adv.2017.541

Comparison and correlation of structural disorder caused by anion Frenkel in affecting ion conduction of La2Hf^2O7 and La2Mo^2O9 as high performance electrolytes in SOFCs

Mingzi Sun
, Bolong Huang

Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review

8 Citations (Scopus)

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. Copyright © Materials Research Society 2017.

Original language	English
Pages (from-to)	3317-3322
Journal	MRS Advances
Volume	2
Issue number	54
DOIs	https://doi.org/10.1557/adv.2017.541
Publication status	Published - 2017
Externally published	Yes

Bibliographical note

Publication details (e.g. title, author(s), publication statuses and dates) are captured on an “AS IS” and “AS AVAILABLE” basis at the time of record harvesting from the data source. Suggestions for further amendments or supplementary information can be sent to [email protected].

Funding

The author BH gratefully acknowledges the support of the Natural Science Foundation of China (NSFC) for the Youth Scientist grant (Grant No.: NSFC 11504309), the initial start-up grant support from the Department General Research Fund (Dept. GRF) from ABCT in the Hong Kong Polytechnic University (PolyU), and the Early Career Scheme (ECS) fund (Grant No.: PolyU 253026/16P) from the Research Grant Council (RGC) in Hong Kong. This work is supported by the high performance supercomputer (ATOM-project) in Dept. of ABCT of PolyU.

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

SDG 7 Affordable and Clean Energy

Research Keywords

defects
ionic conductor
lanthanide

RGC Funding Information

RGC-funded

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Cite this

@article{6cd47822815f40048263c43e288f107e,

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

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. Copyright {\textcopyright} Materials Research Society 2017.",

keywords = "defects, ionic conductor, lanthanide",

author = "Mingzi Sun and Bolong Huang",

note = "Publication details (e.g. title, author(s), publication statuses and dates) are captured on an “AS IS” and “AS AVAILABLE” basis at the time of record harvesting from the data source. Suggestions for further amendments or supplementary information can be sent to [email protected].",

year = "2017",

doi = "10.1557/adv.2017.541",

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TY - JOUR

T1 - Comparison and correlation of structural disorder caused by anion Frenkel in affecting ion conduction of La2Hf2O7 and La2Mo2O9 as high performance electrolytes in SOFCs

AU - Sun, Mingzi

AU - Huang, Bolong

N1 - Publication details (e.g. title, author(s), publication statuses and dates) are captured on an “AS IS” and “AS AVAILABLE” basis at the time of record harvesting from the data source. Suggestions for further amendments or supplementary information can be sent to [email protected].

PY - 2017

Y1 - 2017

N2 - 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. Copyright © Materials Research Society 2017.

AB - 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. Copyright © Materials Research Society 2017.

KW - defects

KW - ionic conductor

KW - lanthanide

UR - https://www.scopus.com/pages/publications/85044185157

UR - https://www.scopus.com/pages/publications/85044185157#tab=impact

U2 - 10.1557/adv.2017.541

DO - 10.1557/adv.2017.541

M3 - RGC 21 - Publication in refereed journal

SN - 2059-8521

VL - 2

SP - 3317

EP - 3322

JO - MRS Advances

JF - MRS Advances

IS - 54

ER -