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Tuning Exsolution and Surface Properties via Excess Free Energy and Work Function Engineering for High-Performance
Bingbing Qiu1, Zohaib Ur Rehman1, Kang Zhu1
1Department of Materials Science and Engineering, University of Science and Technology of China, 96 Jinzhai Road, Hefei, Anhui 230026, China.
ACS Applied Materials & Interfaces
|June 9, 2026
Summary
Doping La$_{0.5}$Ba$_{0.5}$Co$_{0.4}$Fe$_{0.6}$O$_{3-δ}$ (LBCF) with cerium (Ce) promotes nanoparticle exsolution, significantly boosting protonic ceramic fuel cell performance. This engineered cathode design enhances the oxygen reduction reaction, achieving a 87% power density improvement.
Area of Science:
- Materials Science
- Electrochemistry
- Catalysis
Background:
- Nanoparticle exsolution is a key strategy for improving surface-mediated oxygen reduction reactions (p-ORR) in protonic ceramic fuel cells.
- Thermodynamic drivers and the exact function of exsolved nanoparticles in LBCF cathodes are not fully understood.
Purpose of the Study:
- To investigate the exsolution behavior of B-site doped LBCF (Ce, Pr, Zr, Sn) and its impact on p-ORR.
- To establish a predictive framework linking dopant thermodynamics, exsolution, and catalytic activity for rational cathode design.
Main Methods:
- Density functional theory (DFT) calculations to determine excess Gibbs free energy of exsolution (ΔGex).
- Experimental synthesis and characterization of doped LBCF materials.
- Work function analysis and temperature-programmed desorption (CO2/NH3-TPD) to study surface interactions.
Main Results:
- DFT predicted ΔGex accurately correlates with experimental exsolution behavior: Ce- and Pr-doped LBCF exsolved nanoparticles, while Zr- and Sn-doped LBCF remained single-phase.
- Exsolved BaCeO3 nanoparticles on Ce-doped LBCF enhanced electron transfer and surface oxygen exchange.
- Ce-doped LBCF cathodes demonstrated significantly lower polarization resistance and higher oxygen surface exchange coefficients.
Conclusions:
- The study successfully links dopant thermodynamics to nanoparticle exsolution and catalytic performance in LBCF cathodes.
- Ce-doped LBCF cathodes achieved a peak power density of 0.97 W cm⁻² at 650 °C, an 87% improvement over pristine LBCF.
- This work provides a predictive framework for designing advanced exsolution-engineered cathodes for fuel cells.
