Structural properties of CdO and CdS clusters in zeolite Y

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

Research output: Contribution to journalArticlepeer-review

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 languageEnglish
Pages (from-to)13535-13538
Number of pages4
JournalJournal of Physical Chemistry
Volume97
Issue number51
DOIs
StatePublished - 1993
Externally publishedYes

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