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

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.