Mechanistic Insights into HO-Enhanced Iron Sulfide Formation: A DFT Study for Sulfur Fire Prevention and Environmental Hazard Mitigation.

The presence of water (HO) has been found to increase the susceptibility of sulfur to ignition during production and transportation, primarily due to the spontaneous combustion of iron-sulfide compounds generated by friction. In this study, the interaction mechanisms of iron-sulfur reactions under wet and dry conditions were investigated using density functional theory (DFT). Reactant cluster models were constructed, and the structures of all stationary points along the reaction potential energy surface were fully optimized for the 13-fold spin state.