酸碱双功能催化剂是近年才出现的一种高性能催化材料，它在同一个材料中同时保持了酸性和碱性基团，利用协同催化效应实现单一功能基团所不具备的效果。已有研究主要集中在材料的制备和催化反应考察等宏观方面，而对酸碱基团在原子分子尺度上的微观结构缺乏系统研究，其协同作用催化机理仍然不清楚。本项目拟采用多种一维、两维固体核磁共振方法结合量子化学计算，揭示酸碱功能基团在双功能分子筛中的酸碱强度、分布、结构和相互距离，并将其与催化Henry反应的性能相关联；同时采用同位素富集探针分子的原位NMR技术，探测酸碱双功能催化剂表面的反应中间体和产物，结合量化计算揭示催化Henry反应的过渡态结构、活性位点与反应路径，从而将酸碱双功能催化剂的研究从宏观推向微观，以加深人们对酸碱双功能催化剂的结构与性能之间关系、酸碱协同催化机理等关键科学问题的认识，为设计合成更加高效的新型酸碱双功能催化剂提供帮助和理论依据。

Acid-base bifunctional catalyst is a novel material developed in recent years. The acid and base groups that are antagonistic coexist peacefully in the same support, which can achieve a special catalytic effect through synergy where either single functioned material is not able to have. However, present studies mainly focus on the synthesis of material and the evaluation of catalysis effect. A systematic study on the local structures of acid and base groups on atomic and molecular level is absent for a long time. The acid-base synergic catalysis mechanism has not been revealed so far. In this study, the acid-base intensity, distribution, structure and spatial proximity of acid and base groups in bifunctional molecular sieves will be investigated by various 1D and 2D solid-state NMR methods in combination with quantum chemical calculations. The acid and base synergy effect will be correlated to their catalytic performances in Henry reaction. Moreover, the in-situ NMR technique through isotope enriched probe molecules will be employed to explore the intermediates and products on the surface of acid-base bifunctional catalysts. The theoretical calculations will be performed to demonstrate thetransition-state structures, active sites and catalytic pathways of the Henry reaction. This project will promote the study of acid-base bifunctional catalysts from macroscopic to microscopic aspects and thus could give deeper insights into the understanding of the key scientific questions such as the relationship between structure and performance of the acid-base bifunctional catalysts and their synergetic catalytic mechanism, so as to help to design and synthesize more efficient acid-base bifunctional catalysts.