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

组合化学已发展为一种实验方法，可以同时合成数百个样品并检查其性质。组合化学最初是在有机化合物的合成中提出并发展起来的，现在它在有机化合物的开发中是不可或缺的。近年来，组合化学被引入到无机领域，特别是由于薄膜、发光体、磁阻等多种元素系统的实用性不断提高，组合化学被寄予厚望。甚至在无机材料合成中也可以作为一种高效的筛选方法。另一方面，计算化学除了研究催化领域的机理外，主要用于阐明催化机理、催化活性和失活机制。众所周知的原子和电子水平的催化反应，计算化学预计在预测具有高活性、高选择性和高抗毒性的新型催化剂方面发挥重要作用。我们引入了催化剂设计的计算化学组合方法，并提出了一种称为“组合计算化学”的新方法，在该方法中，使用计算机模拟系统地计算大量金属、载体和添加剂对催化活性的影响。在这个项目中，我们开发了很多第一原理组合计算化学的程序，例如（1）加速量子化学分子动力学，（2）开壳层加速量子化学分子动力学，（3）混合第一原理量子化学分子动力学，（4）粗粒晶体生长模拟器，（5）表面化学反应晶体生长模拟器等。此外，我们还应用了组合计算化学。设计（1）脱硝催化剂，（2）甲醇合成催化剂，（3）费托合成催化剂等的方法以及我们的组合计算化学方法的有效性和适用性少确认。