Cu-MCM-22 zeolite: A combined X-ray powder diffraction and computational study of the local structure of extra-framework copper ions

M. Milanesio; G. Croce; A. Frache; A. J.S. Mascarenhas; E. C. Oliveira

doi:10.1016/s0167-2991(05)80169-7

Cu-MCM-22 zeolite: A combined X-ray powder diffraction and computational study of the local structure of extra-framework copper ions

M. Milanesio
, G. Croce
, A. Frache
, A. J.S. Mascarenhas
, E. C. Oliveira

Department of Science and Technological Innovation

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

Abstract

Local structure and site distribution of extra-framework copper ions in Cu-exchanged MCM-22 zeolite have been determined by synchrotron radiation X-ray powder diffraction analysis combined with ab-initio molecular orbital (DFT) calculations. Three Cu sites (S_I, Su_II and S _III) in 6-membered rings and one site (S_VI) in a 5-membered ring close to the inter lamellar region, were located inside the MCM-22 supercage, whereas no Cu ions were found within the sinusoidal channels. The existence of two families of Cu sites (in 5- and 6-membered rings respectively) with different steric hindrance and adsorptive capacity, as indicated by previous FTIR study of adsorbed NO [A. Frache, et al., Langmuir, 18 (2002) 6875], was fully confirmed in this study.

Original language	English
Pages (from-to)	415-426
Number of pages	12
Journal	Studies in Surface Science and Catalysis
Volume	155
DOIs	https://doi.org/10.1016/s0167-2991(05)80169-7
Publication status	Published - 2005

Keywords

Ab-initio Calculations
Copper Location
Extra-Framework Sites
MCM-22 zeolite
MWW
Synchrotron Radiation
X-ray Powder Diffraction

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10.1016/s0167-2991(05)80169-7

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title = "Cu-MCM-22 zeolite: A combined X-ray powder diffraction and computational study of the local structure of extra-framework copper ions",

abstract = "Local structure and site distribution of extra-framework copper ions in Cu-exchanged MCM-22 zeolite have been determined by synchrotron radiation X-ray powder diffraction analysis combined with ab-initio molecular orbital (DFT) calculations. Three Cu sites (SI, SuII and S III) in 6-membered rings and one site (SVI) in a 5-membered ring close to the inter lamellar region, were located inside the MCM-22 supercage, whereas no Cu ions were found within the sinusoidal channels. The existence of two families of Cu sites (in 5- and 6-membered rings respectively) with different steric hindrance and adsorptive capacity, as indicated by previous FTIR study of adsorbed NO [A. Frache, et al., Langmuir, 18 (2002) 6875], was fully confirmed in this study.",

keywords = "Ab-initio Calculations, Copper Location, Extra-Framework Sites, MCM-22 zeolite, MWW, Synchrotron Radiation, X-ray Powder Diffraction",

author = "M. Milanesio and G. Croce and A. Frache and Mascarenhas, \{A. J.S.\} and Oliveira, \{E. C.\}",

year = "2005",

doi = "10.1016/s0167-2991(05)80169-7",

language = "English",

volume = "155",

pages = "415--426",

journal = "Studies in Surface Science and Catalysis",

issn = "0167-2991",

publisher = "Elsevier Inc.",

}

TY - JOUR

T1 - Cu-MCM-22 zeolite

T2 - A combined X-ray powder diffraction and computational study of the local structure of extra-framework copper ions

AU - Milanesio, M.

AU - Croce, G.

AU - Frache, A.

AU - Mascarenhas, A. J.S.

AU - Oliveira, E. C.

PY - 2005

Y1 - 2005

N2 - Local structure and site distribution of extra-framework copper ions in Cu-exchanged MCM-22 zeolite have been determined by synchrotron radiation X-ray powder diffraction analysis combined with ab-initio molecular orbital (DFT) calculations. Three Cu sites (SI, SuII and S III) in 6-membered rings and one site (SVI) in a 5-membered ring close to the inter lamellar region, were located inside the MCM-22 supercage, whereas no Cu ions were found within the sinusoidal channels. The existence of two families of Cu sites (in 5- and 6-membered rings respectively) with different steric hindrance and adsorptive capacity, as indicated by previous FTIR study of adsorbed NO [A. Frache, et al., Langmuir, 18 (2002) 6875], was fully confirmed in this study.

AB - Local structure and site distribution of extra-framework copper ions in Cu-exchanged MCM-22 zeolite have been determined by synchrotron radiation X-ray powder diffraction analysis combined with ab-initio molecular orbital (DFT) calculations. Three Cu sites (SI, SuII and S III) in 6-membered rings and one site (SVI) in a 5-membered ring close to the inter lamellar region, were located inside the MCM-22 supercage, whereas no Cu ions were found within the sinusoidal channels. The existence of two families of Cu sites (in 5- and 6-membered rings respectively) with different steric hindrance and adsorptive capacity, as indicated by previous FTIR study of adsorbed NO [A. Frache, et al., Langmuir, 18 (2002) 6875], was fully confirmed in this study.

KW - Ab-initio Calculations

KW - Copper Location

KW - Extra-Framework Sites

KW - MCM-22 zeolite

KW - MWW

KW - Synchrotron Radiation

KW - X-ray Powder Diffraction

UR - https://www.scopus.com/pages/publications/21244503161

U2 - 10.1016/s0167-2991(05)80169-7

DO - 10.1016/s0167-2991(05)80169-7

M3 - Article

SN - 0167-2991

VL - 155

SP - 415

EP - 426

JO - Studies in Surface Science and Catalysis

JF - Studies in Surface Science and Catalysis

ER -

Cu-MCM-22 zeolite: A combined X-ray powder diffraction and computational study of the local structure of extra-framework copper ions

Abstract

Keywords

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