Extended Data Fig. 7: DFT calculation models and optimized structures.
From: Sulfur vacancy-rich MoS2 as a catalyst for the hydrogenation of CO2 to methanol
a, b, A nanoribbon (a) and a tri-layer (b) model of MoS2 for simulating the edge and in-plane S vacancies. The dotted red circles denote the S atoms to be removed for creating the vacancies. c, Models of single, double and triple S vacancies at the edge and basal plane of MoS2, denoted as single-Sv, double-Sv, and triple-Sv, respectively. The dotted red circles denote the S vacancies. d, Comparison between the formation energies of Mo-edge and S-edge S vacancies. For the S-edge, the first stage denotes removal of one S atom from the terminating S dimer. e, f, Optimized structures of the in-plane and Mo-edge S-H species (e) and the S vacancies (Sv) at the brim, Mo-edge, and corner (f).
