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

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

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 a...

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Bibliographic Details
Main Authors: Takashi Yumura, Saki Hasegawa, Atsushi Itadani, Hisayoshi Kobayashi, Yasushige Kuroda
Format: Article
Language:English
Published: MDPI AG 2010-04-01
Series:Materials
Subjects:
density functional theory calculation
orbital interactions
molecular symmetry
vibration
copper
the restricted environment of a zeolite host
Online Access:http://www.mdpi.com/1996-1944/3/4/2516/

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http://www.mdpi.com/1996-1944/3/4/2516/

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