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Modeling Hydrogen Sulfide Adsorption on Mo-Edge MoS2Surfaces under Solid Oxide Fuel Cell Conditions

As part of a unique research collaboration among fourteen university research groups, this computational paper considered the extent of sulfur poisoning produced through H2S adsorption on MoS2 surfaces based on reaction energetics and kinetic analysis. This research analysed findings from several previously published papers, which appeared to study the same subject matter using identical modelling accuracy yet published conflicting conclusions. It was determined that due to slight discrepancies within the calculations, these published studies were not directly comparable. While ascertaining some consistency, this research firmly established the optimum quantities of sulfur poisoning that could be reasonably removed from the surface.