Density functional theory study on the hydrodesulfurization reactions of COS and CS 2 with Mo 3S 9 model catalyst

Abstract

The catalytic hydrodesulfurization (HDS) reactions of COS and CS 2 with Mo 3S 9 cluster have been systematically investigated as a part of HDS of industrial feedstocks by DFT-based method. A detailed description of mechanisms is given, and different pathways are discussed and compared. It is found that the S in COS and CS 2 will be hydrogenated, and the reactions will lead to formations of H 2S, CO and CS. Comparing with COS, CS 2 reacts with lower activation free energy and shows more reaction activity.