On the relationship between chemical expansion and hydration thermodynamics of proton conducting perovskites

摘要: In this contribution, we determine the compositional dependence of chemical expansion and entropy hydration proton conducting perovskites BaZrO3, BaSnO3, BaCeO3, SrZrO3 by first principles phonon calculations. The calculations reveal that cubic BaZrO3 which display least favourable enthalpies, −72 −65 kJ mol−1, respectively, exhibit most entropies, −108 −132 J mol−1 K−1, respectively. strong dependency primarily originates from gain upon filling oxygen vacancy, is closely related to coefficient vacancies, thus hydration. vacancies more negative for than orthorhombic perovskites, leading a considerably larger former. therefore suggest challenges associated with electrolytes some extent can be avoided, or reduced, partial substitution Zr Ce.