TY - JOUR
T1 - The variety of carbon-metal bonds inside Cu+-ZSM-5 zeolites
T2 - A density functional theory study
AU - Yumura, Takashi
AU - Hasegawa, Saki
AU - Itadani, Atsushi
AU - Kobayashi, Hisayoshi
AU - Kuroda, Yasushige
N1 - Copyright:
Copyright 2013 Elsevier B.V., All rights reserved.
PY - 2010
Y1 - 2010
N2 - 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.
AB - 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.
KW - Copper
KW - Density functional theory calculation
KW - Molecular symmetry
KW - Orbital interactions
KW - The restricted environment of a zeolite host
KW - Vibration
UR - http://www.scopus.com/inward/record.url?scp=77953339215&partnerID=8YFLogxK
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U2 - 10.3390/ma3042516
DO - 10.3390/ma3042516
M3 - Article
AN - SCOPUS:77953339215
VL - 3
SP - 2516
EP - 2535
JO - Materials
JF - Materials
SN - 1996-1944
IS - 4
ER -