Local spin density functional theory study of copper ion-exchanged ZSM-5

Bernhardt L. Trout, Arup K. Chakraborty, Alexis T. Bell

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108 Scopus citations


We have used local spin density functional theory to investigate the electronic and structural properties of Cu species (Cu+, Cu2+O-, and Cu2+OH-) interacting with isolated ≡Al-O--Si≡ sites CuZSM-5. We have also evaluated the thermodynamic stability of these species and the thermodynamics of a proposed scheme for the autoreduction of Cu2+ to Cu+. We have found all of the species studied to be thermodynamically stable and the proposed autoreduction process to be thermodynamically feasible at temperatures normally encountered in the pretreatment of as-exchanged CuZSM-5. In addition, we have investigated the interactions of Cu2+ cations with both 6-T site and 5-T site ring structures containing two Al atoms. We have found that Cu2+ in a 6-T site ring structure is thermodynamically unstable, while that in a 5-T site ring structure is thermodynamically stable.

Original languageEnglish
Pages (from-to)4173-4179
Number of pages7
JournalJournal of Physical Chemistry
Issue number10
StatePublished - 7 Mar 1996
Externally publishedYes


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