费托（F-T）合成反应机理的表面科学研究

本项目将采用表面科学的研究方法对F-T合成反应机理进行研究。我们将选取具有代表性的Ru(001)和Ru(111)单晶表面，运用一系列互为补充的表面科学技术（包括扫描隧道电镜、X光电子能谱、紫外光电子能谱、反射吸收红外光谱、程序升温脱附、俄歇电子能谱、低能电子衍射），并且结合密度泛函和从头算分子动力学的理论计算，对F-T合成反应过程中CO吸附与解离、O移除、C1单体形成等关键反应过程进行系统性的比较研究，从而加深对F-T反应机理的认识。

This project is to study the reaction mechanism of Fischer-Tropsch (F-T) synthesis with surface science approach. We will systematically investigate the mechanism of some of the key steps of F-T synthesis, including CO adsorption and dissociation, O removal reaction, C1 species adsorption and their interconversion, on Ru(001) and Ru(111) surfaces. The techniques involved are Scanning Tunneling Microscopy (STM), X-ray Photoelectron Spectroscopy (XPS), Ultraviolet Photoelectron Spectroscopy （UPS）, Reflection Absorption Infrared Spectroscopy (RAIRS), Temperature Programmed Desorption (TPD), Auger Electron Spectroscopy (AES), Low Energy Electron Diffraction (LEED), theoretical calculation of Density Function Theory (DFT) and ab initio Molecular Dynamics (AIMD). We expect to get deep understanding of these key steps and help to build up a comprehensive F-T mechanism. This will lead us to precisely control the reactivity and selectivity of F-T synthesis, and will provide guidance to the development of catalyst and process of F-T synthesis.