Theoretical analysis of oxygen-bridged Cu pairs in Cu-exchanged zeolites

B. R. Goodman; W. F. Schneider; K. C. Hass; James Adams

doi:10.1023/A:1019029700959

Theoretical analysis of oxygen-bridged Cu pairs in Cu-exchanged zeolites

B. R. Goodman, W. F. Schneider, K. C. Hass, James Adams

Chemical Engineering

Research output: Contribution to journal › Article › peer-review

60 Scopus citations

Abstract

O- and O₂-bridged Cu pairs in zeolitic environments are examined using density functional theory with cluster models. Both types of oxocation ([CuOCu]²⁺ and [CuO₂Cu]²⁺) are found to be highly stable for conditions likely to exist in Cu-ZSM-5. A variety of geometric isomers with different electronic states and preferred Cu-Cu distances are described. Possible implications for "autoreduction", NO decomposition, and other reactions involving Cu pairs in ZSM-5 are explored.

Original language	English (US)
Pages (from-to)	183-188
Number of pages	6
Journal	Catalysis Letters
Volume	56
Issue number	4
DOIs	https://doi.org/10.1023/A:1019029700959
State	Published - 1998

Keywords

Copper zeolite catalysts
Cu oxocations
Cu-ZSM-5
Density functional theory
Oxygen-bridged Cu pairs

ASJC Scopus subject areas

Catalysis
Chemistry(all)

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10.1023/A:1019029700959

Cite this

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title = "Theoretical analysis of oxygen-bridged Cu pairs in Cu-exchanged zeolites",

abstract = "O- and O2-bridged Cu pairs in zeolitic environments are examined using density functional theory with cluster models. Both types of oxocation ([CuOCu]2+ and [CuO2Cu]2+) are found to be highly stable for conditions likely to exist in Cu-ZSM-5. A variety of geometric isomers with different electronic states and preferred Cu-Cu distances are described. Possible implications for {"}autoreduction{"}, NO decomposition, and other reactions involving Cu pairs in ZSM-5 are explored.",

keywords = "Copper zeolite catalysts, Cu oxocations, Cu-ZSM-5, Density functional theory, Oxygen-bridged Cu pairs",

author = "Goodman, {B. R.} and Schneider, {W. F.} and Hass, {K. C.} and James Adams",

note = "Funding Information: The authors thank R. Ramprasad and D. Sengupta for helpful discussions and S. Bankowski for assistance with figure 1. BRG and JBA gratefully acknowledge financial support from Ford Motor Co. and computational support from the National Center for Supercomputing Applications (NCSA).",

year = "1998",

doi = "10.1023/A:1019029700959",

language = "English (US)",

volume = "56",

pages = "183--188",

journal = "Catalysis Letters",

issn = "1011-372X",

publisher = "Springer Netherlands",

number = "4",

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TY - JOUR

T1 - Theoretical analysis of oxygen-bridged Cu pairs in Cu-exchanged zeolites

AU - Goodman, B. R.

AU - Schneider, W. F.

AU - Hass, K. C.

AU - Adams, James

N1 - Funding Information: The authors thank R. Ramprasad and D. Sengupta for helpful discussions and S. Bankowski for assistance with figure 1. BRG and JBA gratefully acknowledge financial support from Ford Motor Co. and computational support from the National Center for Supercomputing Applications (NCSA).

PY - 1998

Y1 - 1998

N2 - O- and O2-bridged Cu pairs in zeolitic environments are examined using density functional theory with cluster models. Both types of oxocation ([CuOCu]2+ and [CuO2Cu]2+) are found to be highly stable for conditions likely to exist in Cu-ZSM-5. A variety of geometric isomers with different electronic states and preferred Cu-Cu distances are described. Possible implications for "autoreduction", NO decomposition, and other reactions involving Cu pairs in ZSM-5 are explored.

AB - O- and O2-bridged Cu pairs in zeolitic environments are examined using density functional theory with cluster models. Both types of oxocation ([CuOCu]2+ and [CuO2Cu]2+) are found to be highly stable for conditions likely to exist in Cu-ZSM-5. A variety of geometric isomers with different electronic states and preferred Cu-Cu distances are described. Possible implications for "autoreduction", NO decomposition, and other reactions involving Cu pairs in ZSM-5 are explored.

KW - Copper zeolite catalysts

KW - Cu oxocations

KW - Cu-ZSM-5

KW - Density functional theory

KW - Oxygen-bridged Cu pairs

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DO - 10.1023/A:1019029700959

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VL - 56

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EP - 188

JO - Catalysis Letters

JF - Catalysis Letters

IS - 4

ER -

Theoretical analysis of oxygen-bridged Cu pairs in Cu-exchanged zeolites

Abstract

Keywords

ASJC Scopus subject areas

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