Reference Diffraction Patterns, Microstructure, and Pore-Size Distribution for the Copper (II) Benzene-1,3,5-Tricarboxylate Metal Organic Framework (Cu-BTC) Compounds

W. Wong-Ng; J. A. Kaduk; D. L. Siderius; A. L. Allen; L. Espinal; B. M. Boyerinas; I. Levin; M. R. Suchomel; J. Ilavsky; L. Li; I. Williamson; E. Cockayne; H. Wu

doi:10.1017/S0885715614001195

Reference Diffraction Patterns, Microstructure, and Pore-Size Distribution for the Copper (II) Benzene-1,3,5-Tricarboxylate Metal Organic Framework (Cu-BTC) Compounds

W. Wong-Ng
, J. A. Kaduk
, D. L. Siderius
, A. L. Allen
, L. Espinal
, B. M. Boyerinas
, I. Levin
, M. R. Suchomel
, J. Ilavsky
, L. Li
, I. Williamson
, E. Cockayne
, H. Wu

Micron School of Materials Science and Engineering

National Institute of Standards and Technology
Illinois Institute of Technology
United States Department of Energy
Boise State University
University of Maryland, College Park

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

31 Scopus citations

6 Downloads (Pure)

Abstract

Cu-paddle-wheel-based Cu₃(BTC)₂ (nicknamed Cu-BTC, where BTC ≡ benzene 1,3,5-tricarboxylate) is a metal organic framework (MOF) compound that adopts a zeolite-like topology. We have determined the pore-size distribution using the Gelb and Gubbins technique, the microstructure using small-angle neutron scattering and (ultra) small-angle X-ray scattering (USAXS\SAXS) techniques, and X-ray powder diffraction reference patterns for both dehydrated d-Cu-BTC [Cu₃(C₉H₃O₆)₂] and hydrated h-Cu-BTC [Cu₃(C₉H₃O₆)₂(H₂O)_6.96] using the Rietveld refinement technique. Both samples were confirmed to be cubic Fm 3 m (no. 225), with lattice parameters of a = 26.279 19(3) Å, V = 18 148.31(6) Åfor d-Cu-BTC, and a = 26.3103(11) Å, and V = 18 213(2) Åfor h-Cu-BTC. The structure of d-Cu-BTC contains three main pores of which the diameters are approximately, in decreasing order, 12.6, 10.6, and 5.0 Å. The free volume for d-Cu-BTC is approximately (71.85 ± 0.05)% of the total volume and is reduced to approximately (61.33 ± 0.03)% for the h-Cu-BTC structure. The d-Cu-BTC phase undergoes microstructural changes when exposed to moisture in air. The reference X-ray powder patterns for these two materials have been determined for inclusion in the Powder Diffraction File.

Original language	American English
Pages (from-to)	2-13
Number of pages	12
Journal	Powder Diffraction
Volume	30
Issue number	1
DOIs	https://doi.org/10.1017/S0885715614001195
State	Published - Mar 2015

Keywords

metal organic framework (MOF)
Cu-BTC
X-ray powder patterns
microstructure
pore-size distribution

EGS Disciplines

Materials Science and Engineering

Access to Document

10.1017/S0885715614001195

Reference Diffraction Patterns Microstructure and Pore-Size DisFinal published version, 833 KBLicense: Unspecified

Cite this

Wong-Ng, W., Kaduk, J. A., Siderius, D. L., Allen, A. L., Espinal, L., Boyerinas, B. M., Levin, I., Suchomel, M. R., Ilavsky, J., Li, L., Williamson, I., Cockayne, E., & Wu, H. (2015). Reference Diffraction Patterns, Microstructure, and Pore-Size Distribution for the Copper (II) Benzene-1,3,5-Tricarboxylate Metal Organic Framework (Cu-BTC) Compounds. Powder Diffraction, 30(1), 2-13. https://doi.org/10.1017/S0885715614001195

@article{97e942446d5a40dd97e1926b50e2abdf,

title = "Reference Diffraction Patterns, Microstructure, and Pore-Size Distribution for the Copper (II) Benzene-1,3,5-Tricarboxylate Metal Organic Framework (Cu-BTC) Compounds",

abstract = "Cu-paddle-wheel-based Cu3(BTC)2 (nicknamed Cu-BTC, where BTC ≡ benzene 1,3,5-tricarboxylate) is a metal organic framework (MOF) compound that adopts a zeolite-like topology. We have determined the pore-size distribution using the Gelb and Gubbins technique, the microstructure using small-angle neutron scattering and (ultra) small-angle X-ray scattering (USAXS\textbackslash{}SAXS) techniques, and X-ray powder diffraction reference patterns for both dehydrated d-Cu-BTC [Cu3(C9H3O6)2] and hydrated h-Cu-BTC [Cu3(C9H3O6)2(H2O)6.96] using the Rietveld refinement technique. Both samples were confirmed to be cubic Fm 3 m (no. 225), with lattice parameters of a = 26.279 19(3) {\AA}, V = 18 148.31(6) {\AA}for d-Cu-BTC, and a = 26.3103(11) {\AA}, and V = 18 213(2) {\AA}for h-Cu-BTC. The structure of d-Cu-BTC contains three main pores of which the diameters are approximately, in decreasing order, 12.6, 10.6, and 5.0 {\AA}. The free volume for d-Cu-BTC is approximately (71.85 ± 0.05)\% of the total volume and is reduced to approximately (61.33 ± 0.03)\% for the h-Cu-BTC structure. The d-Cu-BTC phase undergoes microstructural changes when exposed to moisture in air. The reference X-ray powder patterns for these two materials have been determined for inclusion in the Powder Diffraction File.",

keywords = "metal organic framework (MOF), Cu-BTC, X-ray powder patterns, microstructure, pore-size distribution",

author = "W. Wong-Ng and Kaduk, \{J. A.\} and Siderius, \{D. L.\} and Allen, \{A. L.\} and L. Espinal and Boyerinas, \{B. M.\} and I. Levin and Suchomel, \{M. R.\} and J. Ilavsky and L. Li and I. Williamson and E. Cockayne and H. Wu",

note = "Publisher Copyright: {\textcopyright} 2014 International Centre for Diffraction Data.",

year = "2015",

month = mar,

doi = "10.1017/S0885715614001195",

language = "American English",

volume = "30",

pages = "2--13",

number = "1",

}

Wong-Ng, W, Kaduk, JA, Siderius, DL, Allen, AL, Espinal, L, Boyerinas, BM, Levin, I, Suchomel, MR, Ilavsky, J, Li, L, Williamson, I, Cockayne, E & Wu, H 2015, 'Reference Diffraction Patterns, Microstructure, and Pore-Size Distribution for the Copper (II) Benzene-1,3,5-Tricarboxylate Metal Organic Framework (Cu-BTC) Compounds', Powder Diffraction, vol. 30, no. 1, pp. 2-13. https://doi.org/10.1017/S0885715614001195

TY - JOUR

T1 - Reference Diffraction Patterns, Microstructure, and Pore-Size Distribution for the Copper (II) Benzene-1,3,5-Tricarboxylate Metal Organic Framework (Cu-BTC) Compounds

AU - Wong-Ng, W.

AU - Kaduk, J. A.

AU - Siderius, D. L.

AU - Allen, A. L.

AU - Espinal, L.

AU - Boyerinas, B. M.

AU - Levin, I.

AU - Suchomel, M. R.

AU - Ilavsky, J.

AU - Li, L.

AU - Williamson, I.

AU - Cockayne, E.

AU - Wu, H.

PY - 2015/3

Y1 - 2015/3

N2 - Cu-paddle-wheel-based Cu3(BTC)2 (nicknamed Cu-BTC, where BTC ≡ benzene 1,3,5-tricarboxylate) is a metal organic framework (MOF) compound that adopts a zeolite-like topology. We have determined the pore-size distribution using the Gelb and Gubbins technique, the microstructure using small-angle neutron scattering and (ultra) small-angle X-ray scattering (USAXS\SAXS) techniques, and X-ray powder diffraction reference patterns for both dehydrated d-Cu-BTC [Cu3(C9H3O6)2] and hydrated h-Cu-BTC [Cu3(C9H3O6)2(H2O)6.96] using the Rietveld refinement technique. Both samples were confirmed to be cubic Fm 3 m (no. 225), with lattice parameters of a = 26.279 19(3) Å, V = 18 148.31(6) Åfor d-Cu-BTC, and a = 26.3103(11) Å, and V = 18 213(2) Åfor h-Cu-BTC. The structure of d-Cu-BTC contains three main pores of which the diameters are approximately, in decreasing order, 12.6, 10.6, and 5.0 Å. The free volume for d-Cu-BTC is approximately (71.85 ± 0.05)% of the total volume and is reduced to approximately (61.33 ± 0.03)% for the h-Cu-BTC structure. The d-Cu-BTC phase undergoes microstructural changes when exposed to moisture in air. The reference X-ray powder patterns for these two materials have been determined for inclusion in the Powder Diffraction File.

AB - Cu-paddle-wheel-based Cu3(BTC)2 (nicknamed Cu-BTC, where BTC ≡ benzene 1,3,5-tricarboxylate) is a metal organic framework (MOF) compound that adopts a zeolite-like topology. We have determined the pore-size distribution using the Gelb and Gubbins technique, the microstructure using small-angle neutron scattering and (ultra) small-angle X-ray scattering (USAXS\SAXS) techniques, and X-ray powder diffraction reference patterns for both dehydrated d-Cu-BTC [Cu3(C9H3O6)2] and hydrated h-Cu-BTC [Cu3(C9H3O6)2(H2O)6.96] using the Rietveld refinement technique. Both samples were confirmed to be cubic Fm 3 m (no. 225), with lattice parameters of a = 26.279 19(3) Å, V = 18 148.31(6) Åfor d-Cu-BTC, and a = 26.3103(11) Å, and V = 18 213(2) Åfor h-Cu-BTC. The structure of d-Cu-BTC contains three main pores of which the diameters are approximately, in decreasing order, 12.6, 10.6, and 5.0 Å. The free volume for d-Cu-BTC is approximately (71.85 ± 0.05)% of the total volume and is reduced to approximately (61.33 ± 0.03)% for the h-Cu-BTC structure. The d-Cu-BTC phase undergoes microstructural changes when exposed to moisture in air. The reference X-ray powder patterns for these two materials have been determined for inclusion in the Powder Diffraction File.

KW - metal organic framework (MOF)

KW - Cu-BTC

KW - X-ray powder patterns

KW - microstructure

KW - pore-size distribution

UR - https://www.scopus.com/pages/publications/84983580809

UR - https://scholarworks.boisestate.edu/mse_facpubs/225

U2 - 10.1017/S0885715614001195

DO - 10.1017/S0885715614001195

M3 - Article

SN - 0885-7156

VL - 30

SP - 2

EP - 13

JO - Powder Diffraction

JF - Powder Diffraction

IS - 1

ER -

Reference Diffraction Patterns, Microstructure, and Pore-Size Distribution for the Copper (II) Benzene-1,3,5-Tricarboxylate Metal Organic Framework (Cu-BTC) Compounds

Abstract

Keywords

EGS Disciplines

Access to Document

Other files and links

Fingerprint

Cite this