The variety of carbon-metal bonds inside Cu+-ZSM-5 zeolites: A density functional theory study

Takashi Yumura, Saki Hasegawa, Atsushi Itadani, Hisayoshi Kobayashi, Yasushige Kuroda

Research output: Contribution to journalArticlepeer-review

15 Citations (Scopus)


Large-scale density functional theory calculations (DFT) found various types of binding of an unsaturated hydrocarbon (C2H2 and C2H4) to a ZSM-5 zeolite extraframework copper cation. We employed the DFT calculations based on the B3LYP functional to obtain local minima of an unsaturated hydrocarbon adsorbed on one or two copper cations embedded inside ZSM-5, and then compared their stabilization energies. The DFT results show that the stabilization energies are strongly dependent on the copper coordination environment as well as configurations of two copper cations. Consequently, the inner copper-carbon bonds are influenced substantially by a nanometer-scale cavity of ZSM-5.

Original languageEnglish
Pages (from-to)2516-2535
Number of pages20
Issue number4
Publication statusPublished - 2010


  • Copper
  • Density functional theory calculation
  • Molecular symmetry
  • Orbital interactions
  • The restricted environment of a zeolite host
  • Vibration

ASJC Scopus subject areas

  • Materials Science(all)


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