Co-Mo-S based catalysts have promising applications in both the hydrogen evolution reaction (HER) and hydrodesulfurization (HDS). Herein, Co-Mo-S catalyst and Co-Mo-S catalyst with and without NaBH4 modification have been successfully synthesized by a simple hydrothermal synthesis method. Co-Mo-S catalysts with NaBH4 modification show better catalytic activity towards both HDS and the HER. The phase purity, morphology, crystal structures and electron valence distribution of the catalysts with and without NaBH4 modification were studied by experimental characterizations and theoretical calculations. The catalysts without NaBH4 modification are mostly 2H-MoS2, while the catalysts without NaBH4 modification have 1T-MoS2, and 1T-MoS2 is exposed to more active sites, which will be conducive to the results of HDS performance of the catalyst. DFT calculations investigated the required activation energies of 1T-MoS2 and 2H-MoS2 for HDS and HER, respectively. The activation energy required for both HDS and H2 generation of 1T-MoS2 is significantly lower than that for the 2H-MoS2 structure.
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