Abstract: Remediation of heavy metal-contaminated sites represents a critical challenge in the field of environmental restoration. Through a comprehensive literature review, this study compiled data on heavy metal types and concentrations from 280 contaminated sites worldwide, analyzing the pollution characteristics and distribution patterns of major contaminants. The results indicate that Cd, Pb, Zn, and Cu are the most frequently detected heavy metals at contaminated sites, with significant variations in their concentration levels. Pearson correlation analysis revealed correlation coefficients of 0.73 between Pb and Zn, 0.63 between Pb and Cd, and the strongest correlation(0.94)between Cd and Zn, suggesting that these heavy metals share common pollution sources and undergo similar migration and enrichment processes in soil environments. Furthermore, molecular dynamics simulations were employed to investigate the adsorption behavior of heavy metal ions in montmorillonite. The results demonstrated that Pb exhibited the most significant increase in interaction energy, primarily attributable to its smaller hydration radius and stronger polarization capability, which enhance its binding capacity to the montmorillonite surface and promote the formation of stable complexes. This research provides theoretical insights into the co-occurrence patterns of heavy metals at contaminated sites and their adsorption mechanisms in clay minerals.