The interactions between water and oxide surfaces play an important role in many fields. In this work, the adsorption mechanism of water molecules on hematite (1 0 4) surface and the hydration microstructures were systematically investigated by means of FT-IR spectroscopy, X-ray photoelectron spectroscopy, and DFT calculations. The XPS measurements confirmed that water molecules can be chemically adsorbed on hematite surface, and the peak position of Fe³⁺ in the Fe 2p_3/2 splitting peak is shifted to a high binding energy after hydration, which was confirmed by the computational results of partial density of state (PDOS) that the adsorption of water molecules can improve the energy of Fe 3d state in the surface approaching to that in the bulk. FT-IR analysis showed that the peak of OH bending vibration was almost disappeared and the intensity of the OH stretching vibration peak was significantly weakened after dehydration. The DFT calculations further indicated that about 30 water molecules can be well adsorbed on the hematite surface per unit nm² area, resulting in hydroxyl hydration layer, the primary hydration layer, and the secondary hydration layer. This work sheds some new lights on the interface hydration of oxidized mineral.

水和氧化物表面之间的相互作用在许多领域都起着重要作用。在这项工作中，通过FT-IR光谱，X射线光电子能谱和DFT计算，系统地研究了水分子在赤铁矿（1  0  4）表面上的吸附机理和水合微观结构。XPS测量证实水分子可以化学吸附在赤铁矿表面，并且Fe ²⁺在Fe 2p _3/2中的峰值位置水化后，分裂峰移至高结合能，这由部分态密度（PDOS）的计算结果证实，水分子的吸附可以提高表面Fe 3d态的能量，接近表面的Fe 3d态。 。FT-IR分析表明，脱水后，O H弯曲振动的峰几乎消失，O H拉伸振动峰的强度明显减弱。DFT计算进一步表明，每单位nm ²面积约有30个水分子可以很好地吸附在赤铁矿表面上，从而形成羟基水合层，一级水合层和二级水合层。这项工作为氧化矿物质的界面水化提供了新的思路。