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 C-S bond in C(2)H(5)SH on the catalytically active (100) edge of 2H-MoS(2) was studied by means of density functional theory. Two reactions Of C(2)H(5)SH were investigated: hydrogenolysis to ethane and elimination to ethane, with H(2)S as second product in both cases. The adsorption geometry, involving a hydrogen atom of the methyl group Of C(2)H(5)SH, conducted reactions to more strongly bound surface intermediate states. The C-S 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 C(2)H(5)SH state. (c) 2006 Elsevier Inc. All rights reserved.