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[Display omitted] • Different proportions of MoS 2 /MnO 2 adsorbents were synthesized. • Mm-30 adsorbents show great removal efficiency for mercury. • Mm-30 have a higher specific surface area than pure MoS 2. • The adsorption of Hg on Mm-30 follows the M−K mechanism. • Mm-30 adsorbent has good resistance to SO 2 under the condition of 400 ppm S+ N 2. In this work, MoS 2 /MnO 2 synthesized by hydrothermal methods was employed to remove Hg0 in flue gas. Benefited from the growth of MnO 2 on the surface of MoS 2 , the specific surface area of the Mm adsorbent has increased. Compared with pure MoS 2 , specific surface area of Mm-30 has increased by 26.0287 m2/g. The MoS 2 modified with 30 w.t. % MnO 2 revealed higher mercury removal performance at 120 °C, which reached 93%. The oxidation of mercury over Mm-30 is proposed to follow Mars-van Krevelen mechanism, whereby the lattice oxygen in the adsorbent is consumed. In presence of NO, HCl, O 2 and SO 2 , the effect of different concentrations on mercury oxidation is observed. Mm-30 adsorbent reveals stable mercury removal performance in the presence of NO and HCl, while it also exhibited good sulfur resistance under the condition of 400 ppm SO 2 + N 2. This phenomenon indicates that the adsorbent can be applied in power plants with medium concentrations of SO 2 , which facilitated the application of Mm-30 as a potential mercury removal adsorbent for power plants. [ABSTRACT FROM AUTHOR]

• A simple high-temperature calcination method was used to produce metallic molybdenum disulfide (1 T-Li x MoS 2). • The phase change increases the active site. • ML-100 adsorbent has good mercury removal efficiency and cycle stability. • Density functional theory(DFT) was used to verify the increase in surface activity after 2H-MoS 2 phase changed to 1 T-MoS 2. In this work, a simple high-temperature calcination method was used to produce metallic molybdenum disulfide (1 T-Li x MoS 2). Experiments and simulations show that 1 T-MoS 2 has stronger surface activity and enhances the adsorption capacity of Hg0, thereby effectively removing elemental mercury (Hg0) in coal-fired flue gas. Sample ML-100 could maintain a mercury removal efficiency of approximately 92% after 6-cycle experiments, and approximately 97% efficiency could be maintained throughout a long-term experiment. The proposed method converts the 2H phase to the 1 T phase by doping commercial MoS 2 with lithium ions, thereby improving the removal efficiency of elemental mercury in the flue gas. [ABSTRACT FROM AUTHOR]