ABSTRACT Under steady-state isothermal conditions, a numerical simulation has been conducted to predict the performance of a Polymer Electrolyte Fuel Cell in the presence of 100 ppm of H2S along anode stream. The simulated polarisation curves are in good agreement with the experimental results. The simulated results are presented as distribution contours, illustrating liquid water activity, membrane water content, reaction heat, and current density. The contours were captured at a voltage of 0.65 V and are illustrated in the cathode catalyst layer interface. The simulated results indicate that the H2S contaminants block active catalyst sites, hindering ion passage and preventing the Oxygen Reduction Reaction and leads to membrane dehydration. Additionally, the reaction rate slows down due to catalyst poisoning affecting proton conductivity, membrane water content, and current density distribution. A theoretical investigation using DFT was conducted to understand the atomic-level interaction of the PGM catalyst with H2S contaminant, assessing the poisoning effect and reaction mechanisms involved in catalyst degradation. Pt-Sads gets strongly adsorbed on the Pt catalyst layer by a value of −6.05 eV resulting in performance degradation. Furthermore, the DFT analysis of the O3 cleaning of the contaminated catalyst reveals that SO2 is most likely released during the process
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