The Variety of Carbon-Metal Bonds inside Cu-ZSM-5 Zeolites: A Density Functional Theory Study

Materials

Takashi Yumura²  Saki Hasegawa³  Atsushi Itadani¹  Hisayoshi Kobayashi² 

[1] Department of Fundamental Material Science, Division of Molecular and Material Science, Graduate School of Natural Science and Technology, Okayama University, Tsushima, Kita-ku, Okayama 700-8530, Japan;Department of Chemistry and Materials Technology, Kyoto Institute of Technology, Matsugasaki, Sakyo-ku, Kyoto, 606-8585, Japan;id="af1-materials-03-02516">1Department of Chemistry and Materials Technology, Kyoto Institute of Technology, Matsugasaki, Sakyo-ku, Kyoto, 606-8585, Jap

关键词: density functional theory calculation;    orbital interactions;    molecular symmetry;    vibration;    copper;    the restricted environment of a zeolite host;   

DOI  :  10.3390/ma3042516

来源: mdpi

【 摘 要 】

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.

【 授权许可】

CC BY   
© 2010 by the authors; licensee Molecular Diversity Preservation International, Basel, Switzerland.