Nowadays, improving the desulfurization capacity of catalysts is becoming more and more important for environmental protection. We have prepared NH₂-MIL-125 material, a MOF material with good adsorption properties, by hydrothermal method. And the four materials were dried at 110℃, 150℃, 200℃ and 250℃, respectively. And their peak positions were analyzed by XRD and FT-IR, and their surface and pore size properties were analyzed by SEM and physical adsorption. Experiments were conducted on their adsorption desulfurization capacity in the order of NH₂-MIL-125@150℃ > NH₂-MIL125@200℃ > NH₂-MIL-125@250℃ > NH₂-MIL-125@110℃. We also compared the magnitude of the adsorption and removal capacity of NH₂-MIL-125@150 °C for other adsorbed sulfur-containing compound (SCCs), and the results obtained were DBT > 4,6-DBT > BT. Among them, the equilibrium adsorption amount (q_e) of NH₂-MIL-125@150 °C for DBT reached 112 mg/g. It was also supplemented with DFT calculations to investigate the mechanism of adsorption co-layers at the molecular level, and the results obtained matched the experimental results.