以煤焦化产业初级化学品甲醛、乙炔为初始原料的炔醛法生产1,4-丁二醇（BDO）是一条经济效益最为显著的煤炭精深加工路线，但传统炔醛法合成BDO存在产品纯度低、色度高的共性技术问题，限制了其在聚酯等高端领域中的应用。本项目拟设计并构筑新型选择包覆结构Ni/Al2O3-MOx(M = Si、Zr等)复合催化剂，精细调控金属中心、酸性中心结构、间距以及两者间的相对位置，研究金属中心、酸性中心结构和化学性质，尤其是金属中心与酸性中心相对位置分布与催化副产物HBTHF水解-加氢性能间的构效关系;采用原位表征技术，结合理论计算，探讨在水、氢气等存在下催化剂表面反应中间物种的生成、催化转化机理及双中心协同作用。该研究为开发新型高性能加氢催化剂，解决煤源炔醛法BDO存在的产品纯度低、色度高共性技术难题提供理论基础。同时，发展双中心催化加氢理论，并为其他多元醇体系中缩醛物质的催化转化提供有益的科学借鉴。

Reppe process using formaldehyde and ethyne, the primary chemicals of coal coking, as raw materials to produce 1, 4-butandiol (BDO), is a remarkable economic route for the deep processing of coal. However, the common problem of high chromaticity and low purity of BDO produced by traditional Reppe method has inhibited its use as raw materials in high-end fields such as the manufacture of polyester, etc. This project intends to construct a novel two-center catalyst Ni/Al2O3-MOx (M = Si, Zr etc.) with selective-coated structure. The structure, relative position and distance of metallic and acidic centers on the catalyst will be precisely tuned. The structure-performance relationship between the catalytic hydrolysis-hydrogenation activity of by-product HBTHF and the physic-chemical properties especially the relative positon of metallic and acidic centers will be studied. By combining theoretical calculations with in-situ characterization techniques, the mechanism for the formation and transformation of intermediate species on the surface of catalyst in the presence of water and hydrogen will be discussed. This project will provide a powerful theoretical guidance for developing a high performance catalyst to resolve the common problem of traditional Reppe method. Furthermore, this project will establish a two-center catalytic hydrogenation theory and provide references and insights for catalytic transformation of acetals in polyol systems.