期刊
POWDER DIFFRACTION
卷 30, 期 1, 页码 2-13出版社
CAMBRIDGE UNIV PRESS
DOI: 10.1017/S0885715614001195
关键词
metal organic framework (MOF); Cu-BTC; X-ray powder patterns; microstructure; poresize distribution
资金
- National Science Foundation [DMR-0944772]
- National Science Foundation/Department of Energy [NSF/CHE-0822838]
- U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-06CH11357]
- ICDD
- Direct For Mathematical & Physical Scien
- Division Of Chemistry [1346572] Funding Source: National Science Foundation
Cu-paddle-wheel-based Cu-3(BTC)(2) (nicknamed Cu-BTC, where BTC equivalent to 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 [Cu-3(C9H3O6)(2)] and hydrated h-Cu-BTC [Cu-3(C9H3O6)(2)(H2O)(6.96)] using the Rietveld refinement technique. Both samples were confirmed to be cubic Fm (3) over bar m (no. 225), with lattice parameters of a = 26.279 19(3) angstrom, V = 18 148.31(6) angstrom(3) for d-Cu-BTC, and a = 26.3103(11) angstrom, and V= 18 213(2) angstrom(3) 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 angstrom. 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. (C) 2014 International Centre for Diffraction Data.
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