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Creators/Authors contains: "Niu, Bingbing"

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  1. Electron doping in perovskites is an effective approach to design and tailor the structure and property of materials. In A 2 BB′O 6−δ -type double perovskites, B-site cation order can be tunable by A-site modification, potentially leading to significant effect on the oxygen nonstoichiometry of the compounds. La 3+ -doped Sr 2 FeMoO 6−δ (Sr 2−x La x FeMoO 6−δ , SLFM with 0 ≤ x ≤ 1) double perovskites have been designed and characterized systematically in this study as anode materials for solid oxide fuel cells. Rietveld refinement of powder X-ray diffraction reveals a crystalline symmetry transition of SLFM from tetragonal to orthorhombic with the increase of La content, driven by the extra electron onto the antibonding orbitals of e g and t 2g of Fe/Mo cations. An increase in Fe/Mo anti-site defect accompanies this phase transition. Solid oxide fuel cells incorporating the Sr 1.8 La 0.2 FeMoO 6−δ (SLFM2) anode demonstrate impressive power outputs and stable performance under direct CH 4 operation because of its altered electronic structure, desired oxygen vacancy concentration and enhanced reducibility. Density functional theory plus U correction calculations provide an insight into how La doping affects the Fe/Mo anti-site defects and consequently the oxygen transport dynamics. 
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