Search Results

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.

On the basis of extensive experimental works about heterogeneous catalysts, we developed various software for the design of automotive catalysts such as Ultra-Accelerated Quantum Chemical Molecular Dynamics (UA-QCMD), which is 10 million times faster than the conventional first principles molecular dynamics, mesoscopic modeling software for supported catalysts (POCO2), and mesoscopic sintering simulator (SINTA) to calculate sintering behavior of both precious metals (e.g., Pt, Pd, Rh) and supports (e.g., Al2O3, ZrO2, CeO2, or CeO2-ZrO2). We integrated the previous programs in a multiscale, multiphysics approach for the design of automotive catalysts. The method was efficient for a variety of important catalytic reactions in the scope of the automotive emission control. We demonstrated the efficiency of our approach by comparing our data with experimental results including both simple laboratory experiments and chassis dynamometer exhaust gas emission control experiments.