Development of First-Principle Combinatorial Computational Chemistry Method and Its Application to Catalyst Design

第一原理组合计算化学方法的发展及其在催化剂设计中的应用

基本信息

批准号：
11450302
负责人：
MIYAMOTO Akira
金额：
$ 9.6万
依托单位：
Tohoku University
依托单位国家：
日本
项目类别：
Grant-in-Aid for Scientific Research (B).
财政年份：
1999
资助国家：
日本
起止时间：
1999 至 2000
项目状态：
已结题

项目摘要

Combinatorial chemistry has been developed as an experimental method where it is possible to synthesize hundreds of samples all at once and examine their properties. Originally combinatorial chemistry was proposed and has been developed mainly in the synthesis of organic compounds. Now it is indispensable in the development of drugs and biotechnology. Recently, combinatorial chemistry was introduced into the inorganic field. Especially, because of the increased utility of many elements system, such as thin films, luminous bodies, and magnetoresistances, combinatorial chemistry is expected to work as a highly efficient screening method even in inorganic material synthesis.On the other hand, computational chemistry is used mainly to elucidate the catalytic mechanism, catalytic activity, and deactivation mechanism in the catalysis field. In addition to the investigation of the mechanism of the well known catalytic reactions at atomic and electronic levels, computational chemistry is expec … More ted to have an important role in predicting new catalysts with high activity, high selectivity, and high resistance to poisons. Recently, we introduced the combinatorial approach to computational chemistry for catalyst design and proposed a new method called "combinatorial computational chemistry". In this approach, the effects of a large number of metals, supports, and additives on the catalytic activity are calculated systematically using computer simulation techniques, in order to predict the best element for each catalytic reaction.In this project, we developed a lot of programs for first-principle combinatorial computational chemistry, such as (1) accelerated quantum chemical molecular dynamics, (2) open-shell accelerated quantum chemical molecular dynamics, (3) hybrid first-principle quantum chemical molecular dynamics, (4) coarse-grained crystal growth simulator, (5) crystal growth simulator for surface chemical reactions and so on. Moreover, we applied our combinatorial computational chemistry approach to design (1) deNOx catalysts, (2) methanol synthesis catalysts, (3) Fischer-Tropsh synthesis catalysts, etc. and the effectivity and applicability of our combinatorial computational chemistry approach were strongly confirmed. Less

组合化学已作为一种实验方法开发，可以一次合成数百个样品并检查其特性。最初提出了组合化学，并主要是在有机化合物的合成中开发的。现在，它在药物和生物技术的发展中是必不可少的。最近，将组合化学引入了无机领域。尤其是，由于许多元素系统的实用性增加，例如薄膜，发光身体和磁磁性，预计甚至在无机材料合成中，组合化学也可以作为一种高效的筛选方法。另一方面，计算化学主要用于阐明催化机制，催化活性和脱离机能，并阐明了cate cotectiant cate cotatiant cateal cateal cateal cattal cateal cateal cateal cateal cateal。除了研究原子和电子水平上众所周知的催化反应的机制外，计算化学也是……更重要的是在预测具有高活性，高选择性和对毒物高的新催化剂方面具有重要作用。最近，我们引入了用于催化剂设计计算化学的组合方法，并提出了一种称为“组合计算化学”的新方法。 In this approach, the effects of a large number of metals, supports, and additives on the catalytic activity are calculated systematically using computer simulation techniques, in order to predict the best element for each catalytic reaction.In this project, we developed a lot of programs for first-principle combinatorial computational chemistry, such as (1) accelerated quantum chemical molecular dynamics, (2) open-shell accelerated quantum chemical molecular dynamics, （3）杂交第一原则量子化学分子动力学，（4）粗粒晶体生长模拟器，（5）表面化学反应等的晶体生长模拟器等。此外，我们将组合计算化学方法应用于设计（1）DENOX催化剂，（2）甲醇合成催化剂，（3）Fischer-Tropsh合成催化剂等以及我们组合计算化学方法的效果和适用性。较少的