Insights into Hydration Enthalpies of Mixed Proton-Electron Conductors

Zongzi Jin, Nai Shi, Ranran Peng, Zhenbin Wang, Chengwei Wang, Yalin Lu, Wei Liu

Research output: Contribution to journalArticlepeer-review

Abstract

Developing mixed proton-electron conductors (MPECs) is essential to accelerate the sluggish air electrode reaction kinetics of protonic ceramic electrochemical cells, for their unique conduction behaviors can amazingly extend the active reaction zone to the whole electrode surface. Hydration enthalpy plays a key role in determining the conduction behaviors of MPECs, but its underlying factors and modulation mechanisms are still unclear. In this work, an efficient and reliable strategy to theoretically predict the hydration enthalpies of MPECs is first proposed, and then, affecting factors of hydration enthalpies are investigated based on the calculation results on M-doped BaFeO3-δ and Ba0.5Sr0.5FeO3-δ series (M = Zr4+, Sn4+, Ti4+, and Nb5+). Remarkably, the volume per atom (VPA) is found as the decisive factor of hydration enthalpies. This finding prompts new thinking about the rational design of novel MPECs.

Original languageEnglish
Pages (from-to)13025-13031
Number of pages7
JournalJournal of Physical Chemistry C
Volume126
Issue number31
DOIs
Publication statusPublished - Aug 11 2022

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films

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