Due to the high operating temperature of solid oxide fuel cells, various chemical reactions can lead to degradation, for instance, based on Cr2O3 gas phase evaporation from the interconnect and subsequent reaction with SrO which originates from LSCF cathodes. Therefore, investigations of the potential chemical reactions and the sublimation process play an extremely important role to study the related chemical reactions in SOFCs. Here we propose a practical physical model based on density functional theory calculations and statistical mechanics to predict the vapor pressure of pure substances. This model is allowed to extend the thermodynamic database and to analyze the resulting chemical reactions inducing the new phase formation which leads to the degradation of SOFCs. These investigations serve as a theoretical basis to understand and reduce degradation phenomena from a thermodynamic and kinetic perspective.
We develop a theoretical model to predict the sublimation vapor pressure of pure substances. Moreover, we present a simple monoatomic molecule approximation, which reduces the complexity of the vapor pressure expression for polyatomic gaseous molecules at a convincing level of accuracy, with deviations of the Arrhenius prefactor for NaCl and NaF being 5.02% and 7.08%, respectively. The physical model is based on ab initio calculations, statistical mechanics, and thermodynamics. We illustrate the approach for Ni, Cr, Cu (metallic bond), NaCl, NaF, ZrO2 (ionic bond) and SiO2 (covalent bond). The results are compared against thermodynamic databases, which show high accuracy of our theoretical predictions, and the deviations of the predicted sublimation enthalpy are typically below 10%, for Cu even only 0.1%. Furthermore, the partial pressures caused by gas phase reactions are also explored, showing good agreement with experimental results.
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