Multi-scale Theoretical Study of Sintering Dynamics of Pt for Automotive Catalyst

• Published in: SAE International journal of fuels and lubricants Vol. 2; no. 2; pp. 337 - 345
• Main Authors: Suzuki, Ai, Sato, Ryo, Nakamura, Katsuyoshi, Okushi, Kotaro, Tsuboi, Hideyuki, Hatakeyama, Nozomu, Endou, Akira, Takaba, Hiromitsu, Kubo, Momoji, Williams, Mark C., Miyamoto, Akira
• Format: Journal Article
• Language: English
• Published: Warrendale SAE International 02.11.2009; SAE International, a Pennsylvania Not-for Profit
• Subjects: Aluminum oxide; Atoms; Binding energy; Catalysts; Cerium oxides; Chemicals; Durability; Molecular dynamics; Oxygen; Particle size distribution; Performance prediction; Precious metals; Quantum chemistry; Sintering; Trajectories; Zirconium dioxide
• ISSN: 1946-3952; 1946-3960; 1946-3960
• DOI: 10.4271/2009-01-2821

The capability of theoretical durability studies to offer an efficient alternative methodology for predicting the potential performance of catalysts has improved in recent years. In this regard, multi-scale theoretical methods for predicting sintering behavior of Pt on various catalyst supports are being developed. Various types of Pt diffusions depending on support were confirmed by the micro-scale ultra accelerated quantum chemical molecular dynamics (UA-QCMD) method. Moreover, macro-scale sintering behavior of Pt/γ-Al2O3, Pt/ZrO2and Pt/CeO2catalyst were studied using a developed 3D sintering simulator. Experimental results were well reproduced. While Pt on γ-Al2O3sintered significantly, Pt on ZrO2sintered slightly and Pt on CeO2demonstrated the highest stability against sintering.