由于5s2p6电子壳层屏蔽，稀土氧化物中稀土原子未填满的4f轨道很难与界面水分子发生电子交换形成氢键，使其呈现独特的疏水结构，然而材料表面对环境中碳氢化合物的易吸附性使其疏水特性主要本源仍存争议。本课题拟利用磁控溅射法制备氧化铈薄膜，系统研究薄膜微结构与疏水特性之间的内在关联。通过大气环境调控诱导薄膜体系润湿行为演变，并结合表面自由能理论模型及第一性原理计算方法，阐明表面碳氢化合物的吸附构型、成键机制及偏好吸附位点，深入理解晶格特性及表面缺陷态对碳氢物吸附及宏观润湿行为的影响。在此基础上，利用外加温度场揭示表面碳氢吸附物的热稳定性，了解氧化铈表面碳氢吸附物的解吸附机制及体系润湿行为对温度场的响应机制。本项目的研究成果不仅有利于澄清稀土氧化物的疏水性本源，而且能够为高强度疏水材料的设计、制备及其在工业环境下的应用提供重要的理论指导与实验依据。

Due to the shielding effect of 5s2p6 outer shell, the unfilled 4f orbitals of metal atoms in rare earth oxides (REOs) have lower tendency to exchange electrons and form hydrogen bonds with interfacial water molecules, resulting in a hydrophobic hydration structure. However, the adsorption of hydrocarbons on REO surfaces make the true mechanism governing the hydrophobicity still unclear. In this project, we will deposit ceria films by magnetron sputtering technique and systematically study the microstructure and hydrophobicity of deposited films. Wetting behaviors of ceria films will be regulated with different oxygen flows during deposition, the surface free energy theory model and the first-principles calculation method will be used to clarify the adsorption configuration, bonding type and preferred adsorption sites of hydrocarbons. Then the effects of lattice properties and surface defect states on hydrocarbon adsorption and wetting behaviors will be investigated. After that, annealing treatments will be carried out to reveal the thermal stability of adsorbed hydrocarbons, helping to understand the desorption mechanism of hydrocarbons and the response of wetting behavior to temperature change. This research can not only help to clarify the true mechanism governing the hydrophobicity of REOs, but provide theoretical and environmental basis for the design, fabrication and further applications of robust hydrophobic materials under industrial conditions.