Designing Optimal Perovskite Structure for High Ionic Conduction

Ran Gao; Abhinav C. P. Jain; Shishir Pandya; Yongqi Dong; Yakun Yuan; Hua Zhou; Liv R. Dedon; Vincent Thoréton; Sahar Saremi; Ruijuan Xu; Aileen Luo; Ting Chen; Venkatraman Gopalan; Elif Ertekin; John Kilner; Tatsumi Ishihara; Nicola H. Perry; Dallas R. Trinkle; Lane W. Martin

doi:10.1002/adma.201905178

journal article·2020-01Open access

Designing Optimal Perovskite Structure for High Ionic Conduction

Ran Gao, Abhinav C. P. Jain, Shishir Pandya, Yongqi Dong, Yakun Yuan, Hua Zhou, Liv R. Dedon, Vincent Thoréton, Sahar Saremi, Ruijuan Xu, Aileen Luo, Ting Chen, Venkatraman Gopalan, Elif Ertekin, John Kilner, Tatsumi Ishihara, Nicola H. Perry, Dallas R. Trinkle, Lane W. Martin

Advanced Materials· Volume 32· Issue 1

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Source abstract

Abstract

Abstract Solid‐oxide fuel/electrolyzer cells are limited by a dearth of electrolyte materials with low ohmic loss and an incomplete understanding of the structure–property relationships that would enable the rational design of better materials. Here, using epitaxial thin‐film growth, synchrotron radiation, impedance spectroscopy, and density‐functional theory, the impact of structural parameters (i.e., unit‐cell volume and octahedral rotations) on ionic conductivity is delineated in La_0.9Sr_0.1Ga_0.95Mg_0.05O_3–_δ. As compared to the zero‐strain state, compressive strain reduces the unit‐cell volume while maintaining large octahedral rotations, resulting in a strong reduction of ionic conductivity, while tensile strain increases the unit‐cell volume while quenching octahedral rotations, resulting in a negligible effect on the ionic conductivity. Calculations reveal that larger unit‐cell volumes and octahedral rotations decrease migration barriers and create low‐energy migration pathways, respectively. The desired combination of large unit‐cell volume and octahedral rotations is normally contraindicated, but through the creation of superlattice structures both expanded unit‐cell volume and large octahedral rotations are experimentally realized, which result in an enhancement of the ionic conductivity. All told, the potential to tune ionic conductivity with structure alone by a factor of ≈2.5 at around 600 °C is observed, which sheds new light on the rational design of ion‐conducting perovskite electrolytes.

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Research context

Energy storage Electronic materials

OpenAlex topics: Advancements in Solid Oxide Fuel Cells · Perovskite Materials and Applications · Magnetic and transport properties of perovskites and related materials

SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.

Affiliations

Department of Materials Science and Engineering University of California Berkeley CA 94720 USA

Materials Sciences Division Lawrence Berkeley National Laboratory Berkeley CA 94720 USA

Department of Materials Science and Engineering University of Illinois Urbana‐Champaign Urbana IL 61081 USA

Materials Research Laboratory University of Illinois Urbana‐Champaign Urbana IL 61081 USA

X‐ray Science Division Advanced Photon Source Argonne National Laboratory Argonne IL 60439 USA

National Synchrotron Radiation Laboratory and CAS Key Laboratory of Materials for Energy Conversion University of Science and Technology of China Hefei Anhui 230026 P. R. China

Department of Materials Science and Engineering Pennsylvania State University State College PA 16802 USA

WPI International Institute for Carbon‐Neutral Energy Research (WPI‐I2CNER) Kyushu University Fukuoka 819‐0395 Japan

Department of Hydrogen Energy Systems Kyushu University Fukuoka 819‐0395 Japan

Mechanical Science and Engineering University of Illinois Urbana‐Champaign Urbana IL 61081 USA

Department of Materials Imperial College London London SW72AZ UK

Funding

National Science Foundation · Army Research Office · Argonne National Laboratory · U.S. Department of Energy · Office of Science · Basic Energy Sciences · Ministry of Education, Culture, Sports, Science and Technology · International Institute for Carbon-Neutral Energy Research, Kyushu University

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