Investigation on the mineral−water interactions is crucial for understanding the subsequent interfacial reactions. Currently, the hydration mechanisms of smithsonite are still obscure. In this paper, the adsorption of H₂O at different coverage rates on smithsonite (1 0 1) surface was innovatively investigated using density-functional theory (DFT) calculations and molecular dynamics (MD) simulations by analyzing adsorption model, interaction energy, atomic distance, density of state, electron density difference, concentration profile, radial distribution function and self-diffusion coefficient. We found that single H₂O preferred to be dissociated on smithsonite (1 0 1) surface via the interaction of surface Zn with the Ow of H₂O and H-bond between Hw of H₂O and surface Os. However, dissociation adsorption and molecular adsorption coexisted on the smithsonite surface at a high coverage rate of H₂O, and dissociation adsorption remained the main adsorption mechanism. Moreover, we found the interaction between smithsonite surface and H₂O was weakened as a function of H₂O coverage, which was because the presence of interlayer H₂O and different layers of H₂O decreased the reactivity of the smithsonite surface. The H₂O is mainly adsorbed on the smithsonite surface by forming three layers of H₂O (about 10–15 Å), with the ordering degree gradually decreasing.

对矿泉水相互作用的研究对于理解随后的界面反应至关重要。目前，菱锌矿的水合机制仍不清楚。本文采用密度泛函理论 (DFT) 计算和分子动力学 (MD) 模拟，通过分析吸附模型、相互作用_能、 原子 距离、状态密度、电子密度差、浓度分布、径向分布函数和自扩散系数。我们发现单个 H ₂ O 更倾向于通过表面 Zn 与 H 的 Ow 的相互作用在菱锌矿 (1  0 1) 表面解离。 ₂ O和H 2 O的Hw与表面Os之间的H_键。_{然而，在H 2} O的高覆盖率下，解离吸附和分子吸附在菱镁矿表面并存，解离吸附仍然是主要的吸附机制。_{此外，我们发现作为H 2 O覆盖率的函数，菱锌矿表面和H 2} O之间的相互作用减弱，这是因为层间H ₂ O和不同层H ₂ O的存在降低了菱锌矿表面的反应性。H ₂ O主要通过形成三层H _{2吸附在菱锌矿表面}O（约10-15 Å），有序度逐渐降低。