A systematic ab initio study of vacancy formation energy, diffusivity, and ionic conductivity of Ln2NiO4+δ (Ln=La, Nd, Pr)
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en
Article de revue
Este ítem está publicado en
Journal of Power Sources. 2023, vol. 576, p. 233200
Elsevier
Resumen en inglés
This study systematically investigates the vacancy formation energy, diffusivity, and ionic conductivity of the Ln2NiO4+δ (Ln=La, Nd, Pr, and δ=0.125) compound using the ab initio approach. Specifically, the impact of ...Leer más >
This study systematically investigates the vacancy formation energy, diffusivity, and ionic conductivity of the Ln2NiO4+δ (Ln=La, Nd, Pr, and δ=0.125) compound using the ab initio approach. Specifically, the impact of thermal expansion on the oxygen transport properties is considered, using a combination of quasi-harmonic approximation (QHA) and a linear regression model to study and reproduce the temperature-dependent properties of Ln2NiO4+δ. Overall, the predictions are in excellent agreement with previous theoretical studies in the literature. It is confirmed that the ionic transport properties of the Ln2NiO4+δ are not dominated by oxygen vacancy diffusion due to the high vacancy formation energy. Additionally, the interstitialcy< Leer menos
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