In this study, quantum-chemical calculations were performed on the interface characteristics of certain precious metal containing zirconia catalysts, viz., M/ZrO2; M = Rh, Pd or Pt. Using periodic density functional theory method, we were able to show that the Pd-supported zirconia catalyst (Pd/ZrO2) has outstanding performance for NO activation. However, it was noted that this catalyst is thermodynamically less stable than the analogous Pt/ZrO2 system. In addition, using accelerated quantum-chemical molecular dynamics method, we also clarified that the free Pt particle has completely negative surface charge while particle supported on the ZrO2 surface showed different surface density states.
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