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Materials 2010, 3(4), 2516-2535; doi:10.3390/ma3042516

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

1
Department of Chemistry and Materials Technology, Kyoto Institute of Technology, Matsugasaki, Sakyo-ku, Kyoto, 606-8585, Japan
2
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
*
Author to whom correspondence should be addressed.
Received: 31 January 2010 / Revised: 29 March 2010 / Accepted: 1 April 2010 / Published: 5 April 2010
(This article belongs to the Special Issue Organometallic Compounds)
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Abstract

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.
Keywords: density functional theory calculation; orbital interactions; molecular symmetry; vibration; copper; the restricted environment of a zeolite host density functional theory calculation; orbital interactions; molecular symmetry; vibration; copper; the restricted environment of a zeolite host
This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

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Yumura, T.; Hasegawa, S.; Itadani, A.; Kobayashi, H.; Kuroda, Y. The Variety of Carbon-Metal Bonds inside Cu-ZSM-5 Zeolites: A Density Functional Theory Study. Materials 2010, 3, 2516-2535.

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