Screening of desulfurization catalysts

Increasingly stringent environmental regulations require a lowering of sulfur in Diesel fuels. This is accomplished by a catalytic process transforming sulfur-containing molecules into H₂S, which is removed from the liquid phase. Larger sulfur-organic molecules are more difficult to attack and new catalytic materials are needed. The present screening study demonstrates how the combination of experimental activity data, crystallographic information from structural databases and first- principles computation of binding energies are used to identify potential new candidates.