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摘 要：在许多能源相关的化学过程中，化学反应是在具有催化功能的界面或者团簇分子表面上发生的。要弄清团簇和催化表面的反应机理，在原子分子层次上研究团簇以及表面相关的化学反应过程是非常必要的。该研究目标是建立质谱与红外光解离光谱以及光电子能谱相结合的实验研究方法，通过对选质量金属及金属氧化物等团簇的气相反应动力学研究，获得团簇反应的尺寸效应、价态、几何和电子结构等对反应活性和机理的影响，阐明团簇反应的机理和规律；发展和利用表面光电子能谱和光电子显微镜技术，结合第一性理论计算方法和分子动力学模拟等理论方法，通过对金属氧化物表面的几何结构和电子结构以及表面团簇反应的研究，获得表面反应的机理和动力学。该研究选质量过渡金属氧化物团簇的光谱和结构研究。利用质谱、红外光解离光谱等实验方法获得选质量团簇的振动光谱等信息，结合理论计算，获得团簇的结构和成键特性。设计并建立基于质谱和红外光解离光谱联用技术的选质量团簇与小分子反应的实验装置。通过对不同大小的金属氧化物团簇的研究，获得团簇尺寸对其结构、稳定性和成键特性的影响等。在表面反应动力学实验研究方面，开展了氧化物/金属反转催化体系表面结构及反应的动态研究。
关键词：反应动力学 团簇 表面
Abstract： In many energy related chemical processes， chemical reactions take place on the clusters or surfaces. The researches on the chemical reaction processes of clusters or surface at atomic or molecular levels are very important. The purpose of project is to study the reaction dynamics of clusters and surfaces. The mass spectroscopy combined with infrared photodissociation techniques or photoelectron spectroscopy methods will be used to study the structures and reaction dynamics of transition metal or metal oxides clusters. The effects of size effect， valency， geometry and electronic structures of different clusters on the reaction activities and mechanisms will be studied. The XPS and STM methods， combined with the first-principles calculations and molecular dynamics simulations， will be used to study the surface structures and reactions. This year， we have got some results of the structure and spectrum of clusters， and the equipment used to study the reactions of mass-selected clusters and small molecules has been designed. The surface structures of reversible transition metal oxides/metal catalyst system and its reaction dynamics are studied.
Key Words： Reaction dynamics； Cluster； surface
阅读全文链接：http：//www.nstrs.cn/xiangxiBG.aspx？id=50017&flag=1
关键词：反应动力学 团簇 表面
Abstract： In many energy related chemical processes， chemical reactions take place on the clusters or surfaces. The researches on the chemical reaction processes of clusters or surface at atomic or molecular levels are very important. The purpose of project is to study the reaction dynamics of clusters and surfaces. The mass spectroscopy combined with infrared photodissociation techniques or photoelectron spectroscopy methods will be used to study the structures and reaction dynamics of transition metal or metal oxides clusters. The effects of size effect， valency， geometry and electronic structures of different clusters on the reaction activities and mechanisms will be studied. The XPS and STM methods， combined with the first-principles calculations and molecular dynamics simulations， will be used to study the surface structures and reactions. This year， we have got some results of the structure and spectrum of clusters， and the equipment used to study the reactions of mass-selected clusters and small molecules has been designed. The surface structures of reversible transition metal oxides/metal catalyst system and its reaction dynamics are studied.
Key Words： Reaction dynamics； Cluster； surface
阅读全文链接：http：//www.nstrs.cn/xiangxiBG.aspx？id=50017&flag=1