A density functional theory study of the hydrogenolysis and elimination reactions of C2H5SH on the catalytically active (100) edge of 2H-MoS2

The breaking of the CS bond in C2H5SH on the catalytically active (100) edge of 2H-MoS2 was studied by means of density functional theory. Two reactions of C2H5SH were investigated: hydrogenolysis to ethane and elimination to ethane, with H2S as second product in both cases. The adsorption geometry, involving a hydrogen atom of the methyl group of C2H5SH, conducted reactions to more strongly bound surface intermediate states. The CS bond breaking resulting in ethane formation proceeds with a lower energy barrier than in ethene formation when the energy of the barriers for desorption of the products from the surface is compared relative to the molecularly adsorbed C2H5SH state.