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

Michihisa Koyama, Ai Suzuki, Riadh Sahnoun, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Carlos A. Del Carpio, Akira Miyamoto

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10 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)7774-7776
Number of pages3
JournalApplied Surface Science
Volume254
Issue number23
DOIs
Publication statusPublished - Sep 30 2008

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All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Condensed Matter Physics
  • Physics and Astronomy(all)
  • Surfaces and Interfaces
  • Surfaces, Coatings and Films

Cite this

Koyama, M., Suzuki, A., Sahnoun, R., Tsuboi, H., Hatakeyama, N., Endou, A., ... Miyamoto, A. (2008). Development of porous structure simulator for multi-scale simulation of irregular porous catalysts. Applied Surface Science, 254(23), 7774-7776. https://doi.org/10.1016/j.apsusc.2008.02.039