权益分类	功能权益	普通用户	{{item.name}}会员
{{category.name}}	{{benefitItem.name}}

Development and Design of New Heat-resistant Zeolite

新型耐热沸石的开发设计

基本信息

批准号：
06555241
负责人：
MIYAMOTO Akira
金额：
$ 9.02万
依托单位：
Tohoku University
依托单位国家：
日本
项目类别：
Grant-in-Aid for Scientific Research (A)
财政年份：
1994
资助国家：
日本
起止时间：
1994 至 1996
项目状态：
已结题

来源：
https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-06555241/
关键词：
Zeolite Heat Resistance deactivation of Catalysts X-ray Diffraction Molecular Dynamics High Resolution transmission electron microscopy Computer Graphics Density Functional Method モンテカルロ法 X線回析結晶成長機構コンピュータグラフィックス

项目摘要

Zeolite are industrially important catalysts because of their applications to cracking, hydrocarbon isomerization, alkylation, and meethanol-to-gasoline processing etc. However, many zeolites catalysts with high activity and high selectivity have not been commercialized because of their lack of heat-resistance and water-resistance. Since it is not easy to clarify the deactivation process of zeolite catalysts experimentally, theoretical methods are desirable in addition to elaborate experimental work. In this investigation we studied the deactivation process of zeolite catalysts by using experimental technique and theoretical method. Particularly we investigated in detail : (1) the dealumination mechanism of zeolite by high-resolution transmission electron microscopy (HRTEM), (2) the mechanism of crystal growth, (3) reproducing the thermal destruction of zeolites molecular dynamics (MD) and computer graphics, (4) the deactivation process by water by density functional (DF) methods. As results, it was clarified that : (1) detailed information of the dealumination mechanism of zeolite can be obtained, (2) the possibilities of the design of new novel zeolites, (3) the heat-resistance of new novel zeolites by MD method can be predicted, and (4) the order of water-resistance in a reaction by DF method can be predicted. So it is considered that out investigation progressed and was successful to obtain important and fruitful results. Furthermore we will try to extract more useful information assuming more diversified model system.

沸石因其在裂化、烃异构化、烷基化和甲醇制汽油加工等方面的应用而成为工业上重要的催化剂。然而，许多具有高活性和高选择性的沸石催化剂由于缺乏耐热性和耐水性而尚未商业化。由于通过实验阐明沸石催化剂的失活过程并不容易，因此除了详细的实验工作外，还需要理论方法。在本研究中，我们利用实验技术和理论方法研究了沸石催化剂的失活过程。我们特别详细研究了：（1）通过高分辨率透射电子显微镜（HRTEM）研究沸石的脱铝机制，（2）晶体生长机制，（3）再现沸石分子动力学（MD）和计算机图形学的热破坏，（4）通过密度泛函（DF）方法水的失活过程。结果表明：（1）可以获得沸石脱铝机理的详细信息；（2）设计新型新型沸石的可能性；（3）通过MD法可以预测新型新型沸石的耐热性；（4）通过DF法可以预测反应中的耐水性顺序。因此，我们认为我们的调查取得了进展，并且取得了重要而丰硕的成果。此外，我们将尝试假设更加多样化的模型系统来提取更多有用的信息。