Surface Strain and Co-Doping Effect on Sm and Y Co-Doped BaCeO3 in Proton Conducting Solid Oxide Fuel Cells

Although promising, regulating the surface strain is still immature for enhance the performance of protonconducting materials and no clear law has been found. In this work, surface strain and co-doping effect on dopant segregation, hydration reaction and proton transport of Sm and Y co-doped BaCeO3 (BCYS) in protonconducting solid oxide fuel cells (P-SOFC) was investigated. We found that although the dopant segregation trend is reduced as the surface strain increase from -2% to 2%, which means that a large tensile strain is beneficial to enhance structural stability, oxygen vacancy formation energy and proton binding energy near the BCYS surface do not change monotonously with the surface strain. We found that the fewer electrons around the oxygen atoms before hydrogen adsorption, the more stable the proton. It is worth noting that 1% tensile strain is most favorable for enhancing the degree of surface hydration and proton transport in our calculation results, which helps to weaken the negative effects of the space charge layer formed by the accumulation of positive charges on the surface. The collocation of Sm and Y has a synergistic effect, which means Sm facilitates oxygen vacancy formation, while Y promotes hydration reaction. Moreover, the introduction of Sm and Y can hardly change the electronic conductivity of BCYS, which is conducive to the open circuit voltage of P-SOFC.