Abstract
Compositional induced phase transition in proton conducting solid oxide fuel cells (PC-SOFC) is activated due to vacancy generation and dopant substitution altering proton conductivity are of prime concern. In the present work symmetry variations from single phase orthorhombic (Pnma) (BaCeO3) to rhombohedral (R3c) (BaCe0.75Y0.25O3−δ (BCY_25)) and finally to monoclinic (I12/m1) (BaCe0.50Y0.50O3−δ (BCY_50)) through multi-phase coexistence at intermediate Y3+ doping concentrations (BaCe0.875Y0.125O3−δ (BCY_12.5) and (BaCe0.625Y0.375O3−δ (BCY_37.5)) has been affirmed through DFT-VASP simulated XRD and neutron diffraction profile. Lattice contraction due to oxygen vacancy dominance alongside threshold for oxygen vacancy generation between BCY_37.5 and BCY_50 has been demonstrated.
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