YANG, Songge; LIU, Guangchen; LEE, Yueh-Lin; BASSAT, Jean-Marc.; GAMON, Jacinthe; VILLESUZANNE, Antoine; PIETRAS, John; ZHOU, Xiao-Dong; ZHONG, Yu

doi:10.1016/j.jpowsour.2023.233200

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YANG, Songge
Worcester Polytechnic Institute

LIU, Guangchen
Worcester Polytechnic Institute

LEE, Yueh-Lin
National Energy Technology Laboratory
NETL Support Contractor

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Journal of Power Sources. 2023, vol. 576, p. 233200

Elsevier

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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< Réduire

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A systematic ab initio study of vacancy formation energy, diffusivity, and ionic conductivity of Ln2NiO4+δ (Ln=La, Nd, Pr)

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