The Refinement of Electrolyte Material for Solid Oxide Fuel Cell Application

In this study, the viability of doped ceria for SOFC electrolyte application is investigated through calculation of the oxygen anion diffusion through undoped, Zr-doped, Pr-doped, and Gd-doped ceria. DFT calculations are performed to determine the oxygen vacancy formation and activation energy to vacancy migration barriers for each material. All dopants were found to increase the activation energy to vacancy migration and decrease the oxygen vacancy formation energy. These energy barriers are then integrated into a kinetic Monte Carlo simulation that models the oxygen vacancy diffusion over time. From the simulation results, the diffusivity of oxygen anion through each material is calculated as a function of dopant concentration and temperature. It was discovered that diffusivity increased with temperature and decreased with dopant concentration in all dopant cases. Gd-doped ceria exhibited the highest overall oxygen diffusion rates, making it the most effective choice for SOFC electrolyte application, while Zr-doped ceria would be the least effective choice with the lowest diffusion rates.