Transition metal sulfides (TMS), particularly molybdenum disulfide (MoS2), have emerged as frontier materials in heterogeneous catalysis due to their unique electronic, structural, and chemical properties. Recent studies have demonstrated that MoS2 exhibits exceptional catalytic activity for hydrogen evolution reaction (HER) with a Tafel slope as low as 40 mV/dec and an overpotential of 140 mV at 10 mA/cm², rivaling platinum-based catalysts. The edge sites of MoS2, which are rich in sulfur vacancies, act as active centers for proton adsorption and reduction. Density functional theory (DFT) calculations reveal that the Gibbs free energy change (ΔGH*) for hydrogen adsorption on these edge sites is close to the ideal value of 0 eV, optimizing HER kinetics. Furthermore, doping MoS2 with transition metals like Co or Ni enhances its conductivity and catalytic performance, achieving a current density of 100 mA/cm² at an overpotential of just 200 mV.
Beyond HER, MoS2 has shown remarkable potential in hydrodesulfurization (HDS) processes, critical for refining petroleum. Experimental results indicate that MoS2-based catalysts can achieve up to 98% sulfur removal efficiency under optimized conditions (300°C, 3 MPa H2 pressure). The catalytic activity is attributed to the formation of coordinatively unsaturated sites (CUS) on the MoS2 surface, which facilitate the cleavage of C-S bonds in thiophenic compounds. Advanced characterization techniques, such as in situ X-ray absorption spectroscopy (XAS), have revealed that the active phase consists of highly dispersed MoS2 nanoclusters with an average size of 1-3 nm. These nanoclusters exhibit a turnover frequency (TOF) of 0.5 s⁻¹ for dibenzothiophene conversion, significantly higher than traditional Co-Mo/Al2O3 catalysts.
MoS2 has also been explored as a catalyst for CO2 reduction reactions (CO2RR), a key process for mitigating greenhouse gas emissions. Recent breakthroughs have demonstrated that single-layer MoS2 doped with Fe can achieve a Faradaic efficiency of 85% for CO production at -0.8 V vs. RHE. The catalytic performance is attributed to the synergistic effect between Fe dopants and sulfur vacancies, which lower the activation energy barrier for CO2 reduction from 1.45 eV to 0.75 eV. Moreover, operando Raman spectroscopy has shown that the presence of *COOH intermediates on the catalyst surface is critical for selective CO production. These findings highlight the potential of MoS2-based catalysts for sustainable CO2 conversion.
In addition to its catalytic applications, MoS2 has been investigated as a support material for single-atom catalysts (SACs). Studies have shown that Pt atoms anchored on MoS2 exhibit exceptional stability and activity for methanol oxidation reaction (MOR), achieving a mass activity of 1.5 A/mgPt at 0.6 V vs. Ag/AgCl—nearly three times higher than commercial Pt/C catalysts. The strong metal-support interaction (SMSI) between Pt and MoS2 prevents aggregation and enhances electron transfer efficiency. Furthermore, DFT simulations indicate that the binding energy of Pt on MoS2 is -3.8 eV, ensuring long-term durability under harsh reaction conditions.
Finally, advancements in nanostructuring and defect engineering have further expanded the catalytic versatility of MoS2. For instance, vertically aligned MoS2 nanosheets with controlled sulfur vacancies exhibit a specific surface area exceeding 200 m²/g and a pore volume of 0.8 cm³/g, enabling efficient mass transport during catalysis. These materials have been successfully applied in oxidative desulfurization (ODS) reactions, achieving >95% conversion of dibenzothiophene within 30 minutes at room temperature using H2O2 as an oxidant. Such innovations underscore the immense potential of MoS2-based catalysts in addressing global energy and environmental challenges.
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