Structural properties of CdO and CdS clusters in zeolite Y

A. Jentys; R. W. Grimes; J. D. Gale; C. A. Catlow

doi:10.1021/j100153a019

Structural properties of CdO and CdS clusters in zeolite Y

A. Jentys, R. W. Grimes, J. D. Gale, C. A. Catlow

Royal Institution

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46 Scopus citations

Abstract

A combination of lattice simulation and quantum cluster calculations has been used to predict the geometries and energies associated with CdO and CdS particle formation in zeolite Y. Excellent agreement between experimental and calculated geometries was found. Although the formation of (CdO)₄ and (CdS)₄ clusters from diatomic species was found to be favorable, the clusters are constrained by the sodalite cages. This leads to a repulsive force between clusters in adjacent cages which will act against the formation of a completely dense packing of clusters throughout the zeolite lattice.

Original language	English
Pages (from-to)	13535-13538
Number of pages	4
Journal	Journal of Physical Chemistry
Volume	97
Issue number	51
DOIs	https://doi.org/10.1021/j100153a019
State	Published - 1993
Externally published	Yes

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abstract = "A combination of lattice simulation and quantum cluster calculations has been used to predict the geometries and energies associated with CdO and CdS particle formation in zeolite Y. Excellent agreement between experimental and calculated geometries was found. Although the formation of (CdO)4 and (CdS)4 clusters from diatomic species was found to be favorable, the clusters are constrained by the sodalite cages. This leads to a repulsive force between clusters in adjacent cages which will act against the formation of a completely dense packing of clusters throughout the zeolite lattice.",

author = "A. Jentys and Grimes, {R. W.} and Gale, {J. D.} and Catlow, {C. A.}",

year = "1993",

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journal = "Journal of Physical Chemistry",

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T1 - Structural properties of CdO and CdS clusters in zeolite Y

AU - Jentys, A.

AU - Grimes, R. W.

AU - Gale, J. D.

AU - Catlow, C. A.

PY - 1993

Y1 - 1993

N2 - A combination of lattice simulation and quantum cluster calculations has been used to predict the geometries and energies associated with CdO and CdS particle formation in zeolite Y. Excellent agreement between experimental and calculated geometries was found. Although the formation of (CdO)4 and (CdS)4 clusters from diatomic species was found to be favorable, the clusters are constrained by the sodalite cages. This leads to a repulsive force between clusters in adjacent cages which will act against the formation of a completely dense packing of clusters throughout the zeolite lattice.

AB - A combination of lattice simulation and quantum cluster calculations has been used to predict the geometries and energies associated with CdO and CdS particle formation in zeolite Y. Excellent agreement between experimental and calculated geometries was found. Although the formation of (CdO)4 and (CdS)4 clusters from diatomic species was found to be favorable, the clusters are constrained by the sodalite cages. This leads to a repulsive force between clusters in adjacent cages which will act against the formation of a completely dense packing of clusters throughout the zeolite lattice.

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U2 - 10.1021/j100153a019

DO - 10.1021/j100153a019

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JO - Journal of Physical Chemistry

JF - Journal of Physical Chemistry

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ER -

Structural properties of CdO and CdS clusters in zeolite Y

Abstract

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