Abstract
The Ln2NiO4+δ (Ln=La, Nd, Pr) reversible solid oxide cells (r-SOCs) exhibit a relatively high oxygen diffusivity and surface reaction activity, compatible thermal expansion coefficient with solid electrolyte, and oxygen over-stoichiometry enabling the transportation of oxygen ions. The atomistic simulation technique provides detailed information concerning the diffusion mechanisms of the materials. In the present study, we systematically investigated the vacancy formation energy, thermal expansion, diffusivity, and ionic conductivity of the Ln2NiO4 + δ (δ=0.125) compound through the ab initio approach. Especially considering the change of the oxygen transport properties caused by the thermal expansion effect, a combination of quasi-harmonic approximation (QHA) and a linear regression model is used to study and reproduce the temperature-dependent properties of the Ln2NiO4 + δ.
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