The oxidation/weathering of molybdenite (MoS₂) is too slow to be monitored, even under pure oxygen and high temperatures, while it proceeds rapidly through humid air. The adsorption of water molecules on molybdenite is necessary for the wet oxidation/weathering of molybdenite. Therefore, we employ kinetic Monte Carlo modeling to clarify the adsorption isotherm, site preferences and kinetics of water on different surfaces of molybdenite. Our results indicate that (1) the adsorption capacity and adsorption rate coefficient of H₂O on the (110) surface are significantly larger than those on the (001) surface at a temperature of 0~100 °C and a relative humidity of 0~100%, suggesting that the (110) surface is the predominant surface controlling the reactivity and solubility of molybdenite in its interaction with water; (2) the kinetic Monte Carlo modeling considering the adsorption/desorption rate of H₂O, dissociation/formation rate of H₂O and adsorption/desorption of dissociated H indicates that the adsorption and dissociation of H₂O on the (110) surface can be completed in one microsecond (ms) at 298 K and in wet conditions; (3) the adsorption and dissociation of H₂O on molybdenite are not the rate-limiting steps in the wet oxidation/weathering of molybdenite; and (4) kinetic Monte Carlo modeling explains the experimental SIMS observation that H₂O and OH (rather than H⁺/H⁻ or H₂O) occupy the surface of MoS₂ in a short time. This study provides new molecular-scale insights to aid in our understanding of the oxidation/weathering mechanism of molybdenite as the predominant mineral containing molybdenum in the Earth’s crust.

This work aims to understand the distribution and migration mechanisms of U and Mo between surface sediment and water in acid mine drainage (AMD) regions near a molybdenum mining region. A series of river sediment and water samples near the Jinduicheng mining area, one of the largest deposits of molybdenite ore in Asia, were collected and analyzed. Our results indicate that: (1) The pH value of river water samples increases with distance from upstream to downstream, while the pH has poor correlation with Mo and U; (2) The content of Mo and U in the sediment are significantly higher than the background value, which suggests potential pollution; (3) The content of Mo and U in the water and sediments in the lower reaches of the Wenyu river is significantly linearly related with the distance from the mining area, suggesting that AMD is a potential source; (4) BCR analysis shows that Mo in river sediments mainly existed as the residual, while U mainly existed as the non-residual; (5) The distribution coefficient K_d(Mo) exceeds K_d(U), indicating that Mo is enriched in sediments while U is more prone to porewater.