Theoretical studies of the coordination and stability of divalent cations in ZSM-5

Mark J. Rice, Arup K. Chakraborty, Alexis T. Bell

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Abstract

The coordination of divalent metal cations to ZSM-5 has been investigated using gradient-corrected density functional theory (DFT). Coordination at both isolated charge-exchange sites and pairs of charge-exchange sites was considered for Co2+, Cu2+, Fe2+, Ni2+, Pd2+, Pt2+, Ru2+, Rh2+, and Zn2+. Thermodynamic calculations of the stability of M2+ to reduction to M0 and demetalation to form MOx particles were also carried out. The results indicate that Cu2+, Co2+, Fe2+, and Ni2+ are coordinated preferentially to five-membered rings containing two Al atoms, which are located on the walls of the sinusoidal channels, whereas Pd2+, Pt2+, Ru2+, Rh2+, and Zn2+ are coordinated preferentially to six-membered rings located on the walls of the sinusoidal channels. Examination of the stability of dimer cations of the form [M-O-M]2+ shows that such structures are not generally stable to hydrolysis, with the possible exception of [Cu-O-Cu]2+. The findings of these calculations are in good general agreement with experimental results.

Original languageEnglish
Pages (from-to)9987-9992
Number of pages6
JournalJournal of Physical Chemistry B
Volume104
Issue number43
DOIs
StatePublished - 2 Nov 2000
Externally publishedYes

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