Enhancing the diffusion capabilities of oxygen ions and hydrogen protons in protonic ceramic fuel cells at intermediate temperatures through doping material and ratio adjustments

Abstract This study aims to investigate the changes in the diffusion capabilities of oxygen ions and hydrogen protons within the electrolyte materials of protonic ceramic fuel cells (PCFC) under various doping materials, doping ratios, and temperature effects. It utilizes molecular dynamics methods combined with the ReaxFF force field to analyze the reactivity and transport characteristics of oxygen ions and hydrogen protons in the BZY (Yttria-doped barium zirconates) microstructure of PCFCs. The research finds that for intermediate temperature ranges (573 K–773 K), the optimal doping ratio of Y2O3 is 13.6%, and at an operating temperature of 673 K, using MgO as a doping material for BZY can enhance the diffusion coefficient of hydrogen protons in the electrolyte, thereby optimizing the performance of PCFC.