Abstract: This is an article in the field of mining engineering. In order to explore the adsorption mechanism of heavy metal ions Pb²⁺ and Zn²⁺ in kaolinite urea intercalation complex, molecular simulation was used to simulate Pb²⁺ and Zn²⁺ in single system and coexistence system at 268, 283, 298 K under constant pressure of 0.1 MPa. The results showed that when Pb²⁺ and Zn²⁺ were adsorbed separately, the adsorption capacity decreased with the increase of temperature, and the isosteric adsorption heat also had the same trend. The adsorption capacity and isosteric adsorption heat were Pb²⁺>Zn²⁺, and the self diffusion coefficient increased with the increase of temperature, and Zn²⁺>Pb²⁺; In the competitive adsorption, the change law was consistent with that of single adsorption, the adsorption capacity and isotherm of Pb²⁺ and Zn²⁺ were lower than those of the single adsorption, and the self diffusion coefficient was higher than that of the single adsorption, which indicated that there was competitive adsorption between them.