以碳原子和氧原子经济性为考量，HPPO过程共性关键科学问题是H2O2的高效活化与活性O的高效传递。项目拟从TS/H2O2体系催化氧化作用的根源-Ti活性中心的结构和Ti-O-O-H活性中间体的形成与稳定两方面系统探究H2O2活化与活性O传递的化学原理，揭示PO发生溶剂解反应的化学本质，阐明H2O2高效活化与活性O高效传递的关键所在。以此为基础，建立相应的Ti活性中心和Ti-O-O-H活性中间体的结构模型，进而发展与之相适应的钛硅分子筛改性技术（定向构建高性能TiO6结构单元技术）和孔道限域构建双氢键结构活性中间体技术，并揭示其形成的化学历程及催化作用原理。强化HPPO过程H2O2的主反应路径，达到形成HPPO高效催化体系（PO选择性≥99.5%、H2O2转化率≥99%、H2O2利用率≥90%）的目标。预期形成的科学认识和技术方法将为研发新一代HPPO过程高效生成PO工业技术提供有力支撑。

The direct epoxidation of propylene to propylene oxide via TS/H2O2 catalytic system (HPPO), is a typical example of green generation of PO. The intrinsic scientific issues of HPPO are the high-efficient activation of H2O2 and transmission of the active “O” to substrate. On the basis of intrinsic roots of TS/H2O2 catalytic oxidation system, the structure of Ti active sites and the construction and stabilization of Ti-OOH reactive intermediates, this project investigates the mechanism of activation of H2O2 and transmission of the active “O”, and reveals the nature of solvolysis of PO, and clarifies the key of high-efficient activation of H2O2 and high-efficient transmission of the active “O”. On this base, we construct the corresponding models of Ti active sites and Ti-OOH reactive intermediates, then further develop the matching technologies and reveal their chemical process and catalysis mechanism with modification of titanosilicates (the oriented construction of high-performance “TiO6” units via balancing the selective dissolution and simultaneous recrystallization of Si species) and construction of Ti-OOH reactive intermediates by double hydrogen-bond with pore confined effect, and finally achieve an high-efficient HPPO catalytic system (Sel.(PO)≥99.5%, Conv.(H2O2)≥99%, Eff.(H2O2)≥90%) via strengthening the main reaction of H2O2 in HPPO. The expected scientific recognition and technology would intensely support the development of a new-level of HPPO process to the high-efficient generation of PO.