MoS2–Co3S4 hollow polyhedrons derived from ZIF-67 towards hydrogen evolution reaction and hydrodesulfurization

Co–Mo–S based catalysts have promising applications in both hydrogen evolution reaction (HER) and hydrodesulfurization (HDS). Herein, MoS2–Co3S4 hollow polyhedrons have been successfully synthesized by the vulcanization of Mo doped ZIF-67. MoS2–Co3S4 hollow polyhedrons show the superior HER and HDS catalytic activities to pure MoS2, Co3S4 and MoS2–Co3S4 nanoparticles prepared by the traditional coprecipitation methods, owing to the both morphology effect and synergistic effect between Co3S4 and MoS2. DFT calculation studied the activation energies needed by MoS2 and Co–Mo–S for HER and HDS, respectively. The required activation energies for C–S bond fracture and H2 generation on Co–Mo–S structure are both obviously lower than that of MoS2 structure. Our work reported a new method to synthesize Co–Mo–S catalysts with large surface area and numerous active sites, and further experimentally and theoretically proved Co–Mo–S structure had better catalytic activities for both HER and HDS.