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

Journal Article · Thu Mar 07 04:00:00 EST 1996 · Journal of Physical Chemistry

DOI:https://doi.org/10.1021/jp9524744· OSTI ID:226753

Trout, B L; Chakraborty, A K; Bell, A T ^[1]

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1. Lawrence Berkeley Lab., CA (United States)

We have used local spin density functional theory to investigate the electronic and structural properties of Cu species (Cu{sup +}, Cu{sup 2+}O{sup -}, and Cu{sup 2+}OH{sup -}) interacting with isolated = Al-O{sup -}-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 Cu{sup 2+} to Cu{sup +}. 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 Cu{sup 2+} cations with both 6-T site and 5-T site ring structures containing two Al atoms. We have found that Cu{sup 2+} in a 6-T site ring structure is thermodynamically unstable, while that in a 5-T site ring structure is thermodynamically stable. 53 refs., 5 figs., 2 tabs.

• DOE Contract Number: AC03-76SF00098
• OSTI ID: 226753
• Journal Information: Journal of Physical Chemistry, Journal Name: Journal of Physical Chemistry Journal Issue: 10 Vol. 100; ISSN JPCHAX; ISSN 0022-3654
• Country of Publication: United States
• Language: English

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THERMODYNAMICS
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