Quantum-chemical study on the supported precious metal catalyst

Changho Jung, Yuki Ito, Akira Endou, Momoji Kubo, Akira Imamura, Parasuraman Selvam, Akira Miyamoto

Research output: Contribution to journalArticlepeer-review

14 Citations (Scopus)


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.

Original languageEnglish
Pages (from-to)43-50
Number of pages8
JournalCatalysis Today
Issue number1-4
Publication statusPublished - 2003 Nov 15


  • Precious metal catalyst
  • Quantum-chemical calculation
  • Zirconia

ASJC Scopus subject areas

  • Catalysis
  • Chemistry(all)


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