项目名称： 费托合成铁基催化剂相变过程的原位表征及动态理论研究

项目编号： No.91545121

项目类型： 重大研究计划

立项/批准年度： 2016

项目学科： 有机化学

项目作者： 温晓东

作者单位： 中国科学院山西煤炭化学研究所

项目金额： 170万元

中文摘要： 费托合成油技术不仅实现了煤炭的洁净利用，也为缓解中国过度依赖石油进口的局面提供了技术保障，具有重要的国家安全战略意义。高性能催化剂的研发是该技术中非常重要的环节。反应过程中铁基催化剂物相变化复杂、多相共存，及对活性相的识别及其催化作用机理认识模糊，制约了高效催化剂的研发。本课题将结合三个层次探讨不含及含有K助剂铁基催化剂的物相变化过程，即（1）利用多种原位表征技术（原位X光衍射, 原位扩展X光吸收精细谱, 原位穆斯堡尔谱等）研究Fe基模型催化剂物相变化（2）通过高精度的表面表征技术（隧道扫描电镜，光电子能谱，反射红外谱等）研究铁氧体系单晶表界面形貌变化，探索表界面相变过程；（3）开发智能算法用于表界面结构预测，同时突破静态计算，利用分子动力学研究表界面结构的动态变化。通过这三个层面的相互结合，为开发新一代高性能催化剂提供实验及理论指导，同时为研究表界面结构提供实验及理论框架和方法。

中文关键词： 费托合成；铁基催化剂；原位表征；表界面调控；智能算法开发

英文摘要： Fischer-Tropsch synthesis technology is not only to achieve the clean use of coal, but also to alleviate China's excessive dependence on oil imports with important strategic significance to national security. In the Fischer-Tropsch synthesis, to develop high-performance catalyst is the key step. There are both complicated phase transition of the Iron-based catalyst and multiphase coexistence during the reaction. To clearly identify the active phases and to distinctly know their catalytic mechanism are of significant to develop high efficient catalysts. The project will explore the phase transition of Fe-based catalyst with and without K doping in the three folds researches: (1) to use a variety of in-situ characterization techniques (such as in situ X-ray Diffraction and Extended X-ray absorption Fine Structure Spectroscopy, in-situ Mössbauer Spectroscopy, etc.) to monitor and study the phase transition of Fe-based model catalysts; (2) to use high precise surface characterization techniques (such as Scanning Tunneling Microscopy, Photoelectron Spectroscopy, Reflection Absorption Infra Red Spectroscopy) to explore the morphology change and phase transition of surface-interface of well-defined FeOx surface; (3) to develop an intelligent algorithms to predict the surface and interface structure; to use molecular dynamics simulation to investigate the dynamic changes of surface and interface structures. We believe that the successful completion of the proposed work will be of scholarly and practical interest, and has significant impact on the design of high performance catalysts for Fischer-Tropsch synthesis, and also contributes experimental and theoretical framework and methodology to study surface and interface structures.

英文关键词： Fischer-Tropsch Synthesis;Iron-based Catalyst;In-situ Characterization;Modulation of Surface-Interface;Intelligent Algorithms