Atomic scale computer simulation based on energy minimization techniques has been used to study excess oxygen accommodation and migration in La2NiO4 + δ. The activation energy for migration in the ac plane is predicted to be 0.29 eV, while the activation energy outside the ac plane, in the b direction is predicted to be 2.90 eV. The activation energies within the ac plane are unaffected by the presence of compensating Ni3+ defects.
Oxygen migration in La2NiO4 + δ
L. Minervini, R. W. Grimes, J. A. Kilner and K. E. Sickafus, J. Mater. Chem., 2000, 10, 2349 DOI: 10.1039/B004212I
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