Surface Segregation Entropy of Protons and Oxygen Vacancies in BaZrO3
作者： Tor S. Bjørheim , Marco Arrigoni , Sarmad W. Saeed , Eugene Kotomin , Joachim Maier
DOI: 10.1021/ACS.CHEMMATER.5B04327
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摘要: The perovskite BaZrO3 has attracted considerable attention in the recent decade due to its high temperature proton conducting properties, and possible application as electrolyte intermediate fuel cells electrolyzers. In this contribution, we performed, for first time, first-principles calculations of phonon contribution defect thermodynamics ZrO2 terminated (001) surface BaZrO3. approach allows us determine both segregation enthalpy entropy defects, which apply two fundamental defects BaZrO3; fully charged oxygen vacancies (vO••) protonic (OHO•). show that exhibit favorable enthalpies −65 −125 kJ/mol, respectively. Further, vibrational formation vO•• is significantly higher than bulk vO••, smaller local structural relaxations defect, leading a finite 53 J/mol K. OHO•, on other h...
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