由于具有价格低廉、环境友好和反应活性高等优点，分子筛被广泛应用于现代化工领域，分子筛的催化反应活性与其酸特性密切相关，因而分子筛酸性表征对于理解分子筛催化反应十分关键。目前采用的分子筛酸性表征实验往往在室温下进行，而工业上的分子筛催化反应的温度为100℃~600℃，所以现有的酸性表征结果往往不能反映出真实催化反应条件下分子筛的酸特性，但高温下分子筛酸特性的表征对于实验谱学表征又是一个挑战。本项目拟利用原位变温固体核磁共振结合探针分子吸附技术在中低温度范围内考察酸性质子的运动性和酸强度随温度的变化；进一步利用从头算分子动力学方法扩展到整个反应温度范围，阐明不同温度下分子筛骨架柔性、质子的跃迁和分布等因素对分子筛酸强度的影响机制；并以几类典型的碳氢化合物转化基元反应为例（C-H/C-C的生成和活化），从微观层面和动态角度揭示不同温度下分子筛酸催化机制，加深对真实反应条件下分子筛催化机制的认识。

Zeolite catalysts have been widely utilized in modern chemical industries due to their low price, high catalytic activities, selectivity, and environmentally friendly properties. The catalytic activity of zeolite is strongly related to the acidity of zeolite, and the acidity characterization is very important to better understand the zeolite catalytic reaction. The zeolite catalytic reactions usually require 100℃~600℃, but the conventional experimental acidity characterization is usually at room temperature, and the temperature effect was not considered in the theoretical acidity characterization. Therefore, the pervious acidity characterizations might not reflect the zeolite acidity at real reaction condition, but the acidity characterization at such high temperature is a challenge to experimental spectrum characterization. The present project would employ in situ varying temperature solid-state NMR (SSNMR) technique with probe molecule to explore the proton mobility and acidic strength with the increasing of temperature, subsequently, ab initio molecular dynamic simulation was used to explore the dynamic behavior of acidic proton in zeolite at the overall reaction temperature range, and further investigate the real reaction mechanism of some typical acid catalytic reactions (C-H/C-C bond formation and activization) under the influence of acidity at real reaction condition. These researches would uncover the nature of high catalytic activity of zeolite on acid catalytic reaction from the microscopic and dynamic viewpoint, and deepen the understanding of zeolite-catalyzed reaction at real reaction condition.