用于多相催化研究的固体核磁共振谱学方法

本项目围绕多相催化剂构效关系和催化作用本质的重要科学问题，开展催化剂活性中心、主客体相互作用和催化反应机理表征的固体NMR谱学方法研究。发展催化剂表面金属活性中心超宽线观测及灵敏度增强的固体NMR新方法，阐明催化剂活性中心的微观结构；发展适用于研究多相催化体系主客体相互作用的一维和二维固体NMR实验方法，获得反应物、反应中间体以及产物与催化剂载体、活性中心的相互作用的结构信息；发展基于动态核极化（DNP）信号增强的高灵敏的NMR检测技术，在催化剂上设计合成新的极化转移中心，建立适合于多相催化研究DNP-NMR方法。对沸石分子筛及氧化物催化剂上进行的一些重要催化反应进行研究，阐明甲醇转化、低碳烷烃活化与转化的反应机理，为高性能多相催化剂的设计及新反应路线的发展提供指导。本项目的最终目的是建立一套先进的固体NMR谱学研究手段，提升固体NMR在多相催化及材料科学等领域的应用水平。

This project focuses on the investigation of important scientific issues of structure-property relationship in heterogeneous catalysis and the basics of catalysis. The solid-state NMR methodology will be developed for the studies of active sites, host-guest interaction and catalytic mechanisms in heterogeneous catalysis. Developing new NMR method will be carried out for the observation of the metal nuclei with ultra-wide linewidth and the sensitivity enhancement of the low gamma nuclei, with the aim to reveal the structure of the active sites. New 1D and 2D NMR methods will be developed to characterize the host-gust interactions for establishing the spatial proximities/interactions between reactants, reactive intermediates and products with catalyst support and active sites. On the basis of dynamic nuclear polarization (DNP), the signal enhancement NMR technique will be developed to design and prepare new polarizing agents on catalyst and establish DNP-NMR methods for studying heterogeneous catalytic reaction mechanisms. Some important reactions are to be studied over zeolites and oxide catalysts, to reveal catalytic reaction mechanisms of methanol to olefins and activation and conversion of light alkanes, which will provide insights in the design of robust catalysts and the development of new catalytic processes. The objective of this project is to establish a set of advanced solid-state NMR methods to promote the application of solids-state NMR in the fields of heterogeneous catalysis and material sciences.