High-Throughput Computational Screening of Metal Sulfides for the Chemical Looping Elemental Decomposition of HS.

Hydrogen sulfide is a significant byproduct of oil and gas production and is typically recovered as elemental sulfur, a low-value commodity. In recent years, there have been efforts to upgrade HS through elemental decomposition to S and H, an essential energy carrier in a sustainable economy. Among the promising approaches is thermocatalytic looping, which involves a sulfide-based redox pair.