Ab-initio energy profiles for thiophene HDS on the MoS2 (1010) edge-surface

We establish the energy profiles for thiophene hydrodesulfurization on the edge-(1010) surface for relevant model mechanisms. Two kinds of adsorption configurations (η 1 and η 5) for the thiophene and its hydrogenated derivatives are taken into account. We have considered a supply of hydrogen either from Mo-SH surface groups or from Mo-H groups. The η 5 configuration, which is likely to occur at low surface coverages, is clearly the most favorable one for the hydrogenation steps. In the η 1 configuration, the role of co-adsorbed -SH groups becomes crucial for the hydrogen transfer during the hydrogenation steps. At this stage of the study, the sulfur removal step appears as the most unfavorable step for a non-promoted catalyst.