Extended Data Fig. 8: DFT studies of the reaction mechanisms of CO2 hydrogenation over the triple-Sv of MoS2.
From: Sulfur vacancy-rich MoS2 as a catalyst for the hydrogenation of CO2 to methanol
a, b, Free energy diagram of the CO2 hydrogenation reaction pathways on the in-plane and Mo-edge triple-Sv, respectively. Insets show the atomic structures of the S vacancies and the reaction intermediates. The red dotted circles in structures 1 denote the positions of S vacancies. c, d, Turnover frequencies (TOFs) for the generation of CH3OH, CO and CH4 from the micro-kinetics modelling of the reaction mechanisms at the in-plane (c) and Mo-edge (d) triple-Sv, respectively.
