水在环境中普遍存在，也常是催化反应的反应物或生成物。水与氧化物的相互作用对氧化物催化剂的应用产生着巨大的影响，因此必须深入理解这种相互作用。该方面研究往往是在超高真空下借助扫描探针显微技术针对单晶模型体系开展，然而这与真实催化条件，存在所谓的“材料鸿沟”和“压力鸿沟”，其结果很可能不能很好地反映实际条件下氧化物催化剂的结构和性质。本项目提出在可控制备氧化物纳米材料基础上，主要借助固体核磁共振谱学，特别是17O 核磁共振和定量的1H固体核磁共振，结合密度泛函理论计算，探索水-氧化物纳米材料体系的结构，发展一种主要基于固体核磁共振谱学，在原子尺度上研究水和氧化物相互作用和动态过程的新表征方法。本项目研究成果将揭示在更接近真实催化条件下的氧化物催化剂的表面结构和性质，为理性设计和构建性能更优的氧化物催化材料, 应对国家在相关领域的重大研究需求提供新思路和理论依据。

Water is pervasive in the environment, and is often the reactant or the product in catalytic processes. The interaction between water and the oxide catalyst has a great impact on the applications of the catalyst, and therefore, it is required to understand the nature of such interaction. The research focused on this topic is often applied to the oxide single crystal under ultra-high vacuum condition by using scanning probe microscopy. However, there are so called “materials gap” and “pressure gap” between such condition and the actual working condition of the catalyst. Thus, the results obtained from these studies may not reflect the structure and properties of the real oxide catalyst. We propose to explore the interaction of water with oxide by applying solid-state NMR spectroscopy, in particular, 17O NMR and quantitative 1H NMR spectroscopy, on the basis of preparing oxide nanomaterials with controlled morphology and exposed facets. We will develop a new characterization method based on solid-state NMR spectroscopy to investigate this interaction and related dynamic process at atomic scale. The results obtained from this study is expected to shed light on the structure and properties of oxide catalysts under a semi-working condition, and provide new insights into the rational design and construction of improved oxide catalysts aimed for specific usage and major basic research needs of China in related fields.