Mariana Ramos-Estrada

Mechanism and Energetics of Hydrogen Sulfide Thermolysis from Reactive Molecular Dynamics: Cutoff-Radius Effects, Thermochemically Validated Energy Costs, and the Elementary Reaction Network

Hydrogen sulfide (H2S), a high-volume by-product of the hydrodesulfurization of fossil fuels, can be valorized by thermolysis to recover both molecular hydrogen and elemental sulfur, rather than being oxidized as in the conventional Claus process. The viability of this route depe...