LAUSR

Abstract Theoretical and experimental endeavor were combined to investigate effects of Co-incorporating on crystal structure and oxygen vacancy formation energy and their influence on Sr2Co1 + xMo1 − xO6 − δ electrochemical performance systematically. From the X-ray diffraction (XRD) and X-ray photoelectron spectroscopy (XPS), it is found that introducing Co decreases the ordering of B-site cations. Most importantly, Co3 + content increases with the increasing Co, indicating more Co-O*-Co pairs are introduced within the compounds. Additionally note that the electrochemical performance of the materials is improved apparently when more Co is incorporated. Sr2Co1.5Mo0.5O6 − δ has an area-specific polarization resistance (ASR) as low as 0.030 Ω cm2 in a symmetrical cell at 800 °C. First-principles calculations found that the sequence of the oxygen vacancy formation energy was Co-O*-Co