Stacking height effect and hydrogen activation calculations on the Co9S8/MoS2 catalyst via computational transition states

We carried out computational transition states calculations for the hydrogen activation to study the catalytic dependence on the stacking height with different number of layers (n), 1 < n < 4 for unsupported Co9S8/MoS2 catalyst (Fig. 1.) with three possible activation sites, sulfur-sulfur (S, S) site, molybdenum-sulfur (Mo, S) site, and molybdenum-molybdenum (Mo, Mo) site. This study showed that catalytic activity was dependent on the stacking height revealing that the Co9S8/MoS2 structure for the (Mo, Mo) site was the most efficient catalytically structure requiring less energy for the hydrogen activation. Fig. 1. (A) Representative “seed” Co9S8/MoS2 model for the first stacking height. (B) “Seed” Co9S8/MoS2 model for the second stacking height. (C) “Seed” Co9S8/MoS2 model for the third stacking height. (D) “Seed” Co9S8/MoS2 model for the fourth stacking height. Sulfur atoms yellow color, molybdenum atom turquoise color, cobalt atoms purple color.219