Structure-Activity Relationship on Metal Oxide Catalysts by Means of Computational Chemistry

本研究的目的是在实验结果的基础上，建立一种基于计算化学的催化剂设计方法。重点研究了固体金属氧化物催化剂的构效关系，并从分子水平上研究了催化剂结构与催化之间的关系：(1)从实验结果中取样催化剂的构效关系；(2)建立催化数据库的概念；(3)利用计算化学和实验化学的方法设计催化剂的概念。通过对反应机理的原位表征、固体中活性组分局部结构的表征、精细结构制备方法的设计以及沸石微孔扩散效应的阐明，阐明了沸石在催化反应中的一般作用。最后指出了开发新型催化剂设计计算系统的可能性。载体材料对贵金属催化剂上烃类燃烧的影响[j]。金属氧化物催化剂选择性催化还原NO的反应机理[j]。沸石微孔扩散对NO4选择性催化还原的影响。金属氧化物催化剂上氧化亚氮分解的控制因素实验结果与计算化学之间的有机网络

The aim of this study is to establish a method for catalyst design by means of computational chemistry based on the experimental results. Structure-Activity relationship on solid metal oxide catalysts was focused, and the following subjects were examined to elucidate relationships between catalyst structure and catalysis in molecular level : , (1) Sampling of Structure-Activity relationship from experimental results, (2) Establishment of a concept for the database of catalysis, (3) Design of a concept for catalyst design by means of computational chemistry and experimental chemistry. Some of general roles below were clarified in catalytic reactions listed on the basis of in-situ characterization for reaction mechanism, characterization of local structure of active component in solids, design of preparation method of fine structure, and elucidation of effect of diffusion in micropore of zeolites. Finally, a possibility of development of computational system for design of novel catalysts was indicated.1. Effect of support materials on hydrocarbon combustion over precious metal catalysts2. Reaction mechanism of selective catalytic reduction of NO over metal oxide catalysts3. Effect of diffusion in zeolite micropore on selective catalytic reduction of NO4. Controlling factor for nitrous oxide decomposition over metal oxide catalysts5. Organic netrwork between experimental results and computational chemistry