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

利用计算化学研究金属氧化物催化剂的构效关系

基本信息

批准号：
12450326
负责人：
HATTORI Tadashi
金额：
$ 8.7万
依托单位：
Nagoya University
依托单位国家：
日本
项目类别：
Grant-in-Aid for Scientific Research (B)
财政年份：
2000
资助国家：
日本
起止时间：
2000 至 2001
项目状态：
已结题

来源：
https://kaken.nii.ac.jp/en/grant/KAKENHI-PROJECT-12450326/
关键词：
Computational Chemistry Neural Network Catalysis Metal Oxide Structure-Activity SCR of NO Combustion Reaction Mechanism クラッキング

项目摘要

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

这项研究的目的是根据实验结果通过计算化学来建立一种催化剂设计的方法。聚焦在固体金属氧化物催化剂上的结构活性关系，并检查了以下受试者，以阐明分子水平的催化剂结构与催化之间的关系：（1）从实验结果中抽样结构 - 活性关系，（2）建立催化剂数据库概念的概念，（（3）通过计算性化学的制度化学设计和实验性化学的概念。在列出的催化反应中阐明了以下一些一般作用，该反应是根据反应机制的原位表征，固体中活性成分的局部结构的表征，精细结构的制备方法的设计以及阐明沸石微孔扩散作用的作用。最后，提出了开发用于设计新型催化剂的计算系统的可能性。1。支持材料对贵金属催化剂的烃燃烧的影响。 NO超过金属氧化物催化剂的选择性催化还原的反应机制3。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一氧化二氮分解的控制因子5。实验结果与计算化学之间的有机网络工作