ZSM-5沸石分子筛催化生物丁醇脱水生成的丁烯具有重要的工业价值，但其反应机制尚不清楚。本项目拟采用量子化学理论计算结合固体NMR技术研究ZSM-5分子筛催化生物丁醇转化的反应历程，揭露反应条件对催化反应微观机制的影响，阐明四种构型丁醇催化反应机制的差异。利用原位NMR技术跟踪13C标记的丁醇在分子筛上的反应过程，通过捕获到的中间体的信号结合量子化学过渡态计算，得到反应的自由能、焓变、熵变等热力学数据，从原子分子水平上揭露分子筛催化丁醇转化的催化反应历程。根据量化计算得到的热力学数据构建动力学模型，揭示反应条件对丁醇转化的各种反应路径的影响，并阐明不同构型丁醇反应机制及活性的差异。对生物丁醇脱水机理的深入理解将为优化反应历程以及开发高效沸石分子筛催化剂提供依据。

The butene generated by biobutanol dehydration over ZSM-5 zeolite is an important monomer of plastomers, but the reaction mechanisms are still unclear. Density functional theory (DFT) calculations combined with solid-state NMR technique will be employed to study the reaction mechanisms. The adsorption and conversion of butanol will be traced by the 13C in-situ solid state NMR technique. Based on in-situ NMR experimental results, the reaction routs of the reactions can be studied by DFT calculation, which will reveal the reaction mechanisms at atomic and molecular level. Meanwhile, the reaction enthalpies, entropies, Gibbs free energies and rate constants can be determinated by theoretical calculations, which can be used to judge the differences on mechanism and activity of the four butanols. Furthermore, a microkinetic modeling approach is used to carry out reaction path analysis and to study the effect of reaction conditions (temperature, site time and pressure) on the reaction mechanisms. These informations may be helpful to optimize the biobutanol dehydration process and develop highly efficient biobutanol transformation catalysts.