Phase Stability of Perovskite Oxide Electrodes under Operating Condition in Solid Oxide Fuel Cell

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The Supporting Information is available free of charge at https://pubs.acs.org/doi/10.1021/acs.chemmater.3c03283.

• X-ray diffraction pattern of the LSCF electrode with −0.25 V for 100 h (Figure S1); comparison of the surface SEM image with O.C.V. and −0.25 V (Figure S2); scanning transmission electron microscopy–energy dispersive X-ray spectroscopy (STEM–EDX) analysis (Figure S3); STEM–EDX elemental analysis, high-angle annular dark-field (HAADF)/annular bright-field (ABF) imaging, and fast Fourier transform (FFT) patterns of sample with cathodic bias (−0.25 V) for a 100 h orientation [113] (Figure S4); simulation of ABF and HAADF images of the (CoFe)₃O₄ precipitate (Figure S5); comparison of the surface SEM image with −0.1 and −0.25 V (Figure S6); TEM–EDX elemental analysis of the sample with cathodic bias (−0.1 V) for 100 h (Figure S7); TEM–EDX elemental analysis of the sample with cathodic bias (−0.2 V) for 100 h (Figure S8); DFT-calculated structure of a 2 × 2 × 4 supercell and a 12-layer surface slab terminated with (001)-La_0.75Sr_0.25O for La_0.625Sr_0.375FeO₃ (LSF) with the fifth La/Sr arrangement (Figure S9); five different La/Sr arrangements for the A-site of La_0.625Sr_0.375FeO₃ (LSF) (Figure S10); five different La/Sr arrangements for the A-site of La_0.625+ySr_0.375–yFeO₃ with y = 0.125 (La-rich LSF) (Figure S11); the most energetically favorable structures of La_0.625Sr_0.375FeO_2.8125+δ (δ = 0.1875, 0.1250, and 0.0625) (LSF) (Figure S12); the most energetically favorable structures of La_0.625Sr_0.375–xFeO_2.8125+δ (x = 0.0625 and δ = 0.1875, 0.1250, and 0.0625) (LSF + V_Sr) (Figure S13); the most energetically favorable structures of La_0.625+ySr_0.375–yFeO_2.8125+δ (y = 0.125 and δ = 0.1875, 0.1250, and 0.0625) (La-rich LSF) (Figure S14); DFT-calculated structure of a 2 × 2 × 4 supercell of La_0.625Sr_0.375FeO₃ (LSF) with the fifth La/Sr arrangement (Figure S15). DFT-calculated energies of pristine structure and defective structures (Table S1); space group, magnetic state, DFT-calculated energies, and formation energies of La₂O₃, SrO, SrO₂, and Fe₃O₄ (Table S2); DFT-calculated energies of five different structures of La_0.625Sr_0.375FeO₃ (LSF) (Table S3); DFT-calculated energies of five different structures of La_0.625+ySr_0.375–yFeO₃ with y = 0.125 (La-rich LSF) (Table S4); DFT-calculated energies for the most energetically favorable structures of La_0.625Sr_0.375FeO_3−δ (δ = 0, 0.0625, and 0.125) (LSF) (Table S5); DFT-calculated energies for the most energetically favorable structures of La_0.625Sr_0.375–xFeO_2.8125+δ (x = 0.0625 and δ = 0.1875, 0.1250, and 0.0625) (LSF + V_Sr) (Table S6); DFT-calculated energies for the most energetically favorable structures of La_0.625+ySr_0.375–yFeO_2.8125+δ (y = 0.125 and δ = 0.1875, 0.1250, and 0.0625) (La-rich LSF) (Table S7); surface energies of the four different (001) surfaces of the La_0.625Sr_0.375–xFeO₃ (LSF) with the 5th La/Sr arrangement (Table S8); and DFT-calculated energies of the pristine structure and defective structures (Table S9) (PDF)