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Cubic perovskite SmxSr1−xMnO3 (SSM) surface and bulk models have been constructed to simulate the oxygen reduction reactions by employing first-principles calculations. The results demonstrate that oxygen vacancies can be formed easily in Sm0.5Sr0.5MnO3 (SSM50). The oxygen migration barrier in bulk SSM50, which is predicted by the nudged elastic band (NEB) method, is the lowest, while the adsorption...
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