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Development of porous structure simulator for multi-scale simulation of irregular porous catalysts

机译：用于不规则多孔催化剂多尺度模拟的多孔结构模拟器的开发

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摘要

Efficient development of highly functional porous materials, used as catalysts in the automobile industry, demands a meticulous knowledge of the nano-scale interface at the electronic and atomistic scale. However, it is often difficult to correlate the microscopic interfacial interactions with macroscopic characteristics of the materials; for instance, the interaction between a precious metal and its support oxide with long-term sintering properties of the catalyst. Multi-scale computational chemistry approaches can contribute to bridge the gap between micro- and macroscopic characteristics of these materials; however this type of multi-scale simulations has been difficult to apply especially to porous materials. To overcome this problem, we have developed a novel mesoscopic approach based on a porous structure simulator. This simulator can construct automatically irregular porous structures on a computer, enabling simulations with complex meso-scale structures. Moreover, in this work we have developed a new method to simulate long-term sintering properties of metal particles on porous catalysts. Finally, we have applied the method to the simulation of sintering properties of Pt on alumina support. This newly developed method has enabled us to propose a multi-scale simulation approach for porous catalysts.
机译：为了高效地开发在汽车工业中用作催化剂的高功能多孔材料，需要对电子和原子尺度的纳米级界面有一定的了解。但是，通常很难将微观界面相互作用与材料的宏观特性联系起来。例如，贵金属与其载体氧化物之间的相互作用具有催化剂的长期烧结性能。多尺度计算化学方法可有助于弥合这些材料的微观和宏观特性之间的差距。但是，这种类型的多尺度模拟很难应用于尤其是多孔材料。为了克服这个问题，我们开发了一种基于多孔结构模拟器的新型介观方法。该模拟器可以在计算机上自动构造不规则的多孔结构，从而可以模拟复杂的中尺度结构。而且，在这项工作中，我们开发了一种新方法来模拟多孔催化剂上金属颗粒的长期烧结性能。最后，我们将该方法应用于氧化铝载体上铂的烧结性能模拟。这种新开发的方法使我们能够提出一种用于多孔催化剂的多尺度模拟方法。

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