Quantum-chemical study on the supported precious metal catalyst

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

研究成果: Article査読

21 被引用数 (Scopus)

抄録

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.

本文言語English
ページ(範囲)43-50
ページ数8
ジャーナルCatalysis Today
87
1-4
DOI
出版ステータスPublished - 2003 11 15

ASJC Scopus subject areas

  • Catalysis
  • Chemistry(all)

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