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Combinatorial Screening of Supports and Additives by Means of Accelerated Quantum Chemical Molecular Dynamics Method

加速量子化学分子动力学方法组合筛选载体和添加剂

基本信息

批准号：
13450331
负责人：
MIYAMOTO Akira
金额：
$ 9.73万
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：
2001
资助国家：
日本
起止时间：
2001 至 2002
项目状态：
已结题

项目摘要

Environmental catalysts play important roles in the solving of environmental problems. These are expected as the key technology which would realize green chemistry processes. We recently introduced the combinatorial approach to computational chemistry for catalyst design and proposed a new method called "Combinatorial Computational Chemistry". Further, we also succeeded to develop a new accelerated quantum chemical molecular dynamics program for large-scale models, called "Colors". This program is 5000 times faster than the regular first-principles approach.Based on the above methods, we attempted to realize the rapid screening of catalysts materials which consist of catalytic species, support materials, and additives. Our final goal is to design environmental catalysts which possess higher catalytic performance. We succeeded to elucidate the effect of additives on the catalytic activity of Cu/ZnO methanol synthesis catalyst theoretically. Experimentally, it was reported that CO poison … More ed Pt electrode catalysts in fuel cells. We predicted that Mo additive possessed the higher ability to suppress the poisoning of Pt electrode. In Fischer-Tropsch catalysts based on Fe, Mo was found to be the most suitable additive theoretically. We also rationalized the dynamics of the formation of carbides and the reaction with hydrogen on the Fe catalysts, by using the complicated large-scale models. On the other hand, the accuracy of our "Colors" program was demonstrated because the electronic and atomic structures of various kinds of catalyst support including rare-earth oxides as well as zeolitic material obtained by "Colors" substantially agreed with those obtained by experiments and first-principles approach. To reveal the effects of support on catatytic species, the variation of the electronic structures of the large-scale models for supported catalysts was simulated and successfully analyzed. As a conclusion, the rapid screening of catalysts materials was successful with considering the realistic complicated large-scale models which consist of catalytic species, support materials, and additives, by means of "Combinatorial Computational Chemistry" and "Colors" program. Less

环境催化剂在解决环境问题中发挥着重要作用。这些技术有望成为实现绿色化学过程的关键技术。最近，我们介绍了组合方法的计算化学催化剂设计，并提出了一种新的方法称为“组合计算化学”。此外，我们还成功地开发了一个新的加速量子化学分子动力学程序，用于大规模模型，称为“颜色”。该程序比常规的第一性原理方法快5000倍。基于上述方法，我们尝试实现催化剂材料的快速筛选，包括催化物种、载体材料和添加剂。我们的最终目标是设计出具有更高催化性能的环保型催化剂。从理论上阐明了添加剂对Cu/ZnO甲醇合成催化剂活性的影响。实验表明，一氧化碳中毒 ...更多信息艾德铂电极催化剂在燃料电池。我们预测Mo添加剂具有更高的抑制Pt电极中毒的能力。在基于Fe的费托催化剂中，发现Mo是理论上最合适的添加剂。我们还合理化的动力学的碳化物的形成和反应与氢的铁催化剂，通过使用复杂的大规模模型。另一方面，我们的“颜色”程序的准确性得到了证明，因为各种类型的催化剂载体，包括稀土氧化物以及沸石材料的电子和原子结构的“颜色”得到的基本上同意通过实验和第一原理方法获得的。为了揭示载体对催化物种的影响，模拟并成功分析了负载型催化剂大尺度模型的电子结构变化。结果表明，利用“组合计算化学”和“Colors”程序，在考虑催化物种、载体材料和添加剂等复杂大尺度模型的基础上，成功地实现了催化剂材料的快速筛选。少