Abstract
The interactions between sulfur and the Sr2Fe1.5Mo0.5O6-δ (SFMO) perovskite anode are investigated using periodic density functional theory (DFT) calculations and constrained ab initio thermodynamic analysis under anodic solid oxide fuel cell conditions. Three surface models with different Fe:Mo ratios in the topmost layer are used to investigate the mechanism of sulfur poisoning. Sulfur prefers to interact with these surfaces by replacing existing oxygen rather than adsorbing on a metal or oxygen vacancy. Constructed phase diagrams suggest that the surface with higher Mo content on the gas exposed surface layer is highly resistant toward sulfur poisoning, whereas the FeO2 terminated surface is more susceptible to sulfur poisoning. The presence of S in the surface has also a negative impact on the surface vacancy formation process, which is the rate-controlling step in the H2 electro-oxidation. Adding a small Ni3 cluster to the least active FeO2 terminated surface promotes the oxygen vacancy formation; ho...
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
