Multi-scale Theoretical Study of Sintering Dynamics of Pt for Automotive Catalyst 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/ɣ-Al₂O₃, Pt/ZrO₂ and Pt/CeO₂ catalyst were studied using a developed 3D sintering simulator. Experimental results were well reproduced. While Pt on ɣ-Al₂O₃ sintered significantly, Pt on ZrO₂ sintered slightly and Pt on CeO₂ demonstrated the highest stability against sintering.