Abstract
In situ pair distribution function (PDF) analyses and density functional theory (DFT) computations are used to probe local structural transitions of M6O8 nodes found in two metal organic frameworks (MOFs), NU-1000 and UiO-66, for M = Zr, Hf. Such transitions are found to occur without change to the global framework symmetry at temperatures within a range relevant to many potential MOF applications. For the particular M6(O)8 nodes studied here, the observed distortions can be mapped to polymorphic forms known for bulk ZrO2. In the MOF framework, however, node distortions are found to occur at substantially lower temperature than analogous distortions in bulk ZrO2 owing to the nanoscale nature of the former.
| Original language | English |
|---|---|
| Pages (from-to) | 4178-4185 |
| Number of pages | 8 |
| Journal | Journal of the American Chemical Society |
| Volume | 138 |
| Issue number | 12 |
| DOIs | |
| Publication status | Published - Apr 20 2016 |
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ASJC Scopus subject areas
- Chemistry(all)
- Catalysis
- Biochemistry
- Colloid and Surface Chemistry
Cite this
Structural Transitions of the Metal-Oxide Nodes within Metal-Organic Frameworks : On the Local Structures of NU-1000 and UiO-66. / Platero-Prats, Ana E.; Mavrandonakis, Andreas; Gallington, Leighanne C.; Liu, Yangyang; Hupp, Joseph T; Farha, Omar K.; Cramer, Christopher J.; Chapman, Karena W.
In: Journal of the American Chemical Society, Vol. 138, No. 12, 20.04.2016, p. 4178-4185.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Structural Transitions of the Metal-Oxide Nodes within Metal-Organic Frameworks
T2 - On the Local Structures of NU-1000 and UiO-66
AU - Platero-Prats, Ana E.
AU - Mavrandonakis, Andreas
AU - Gallington, Leighanne C.
AU - Liu, Yangyang
AU - Hupp, Joseph T
AU - Farha, Omar K.
AU - Cramer, Christopher J.
AU - Chapman, Karena W.
PY - 2016/4/20
Y1 - 2016/4/20
N2 - In situ pair distribution function (PDF) analyses and density functional theory (DFT) computations are used to probe local structural transitions of M6O8 nodes found in two metal organic frameworks (MOFs), NU-1000 and UiO-66, for M = Zr, Hf. Such transitions are found to occur without change to the global framework symmetry at temperatures within a range relevant to many potential MOF applications. For the particular M6(O)8 nodes studied here, the observed distortions can be mapped to polymorphic forms known for bulk ZrO2. In the MOF framework, however, node distortions are found to occur at substantially lower temperature than analogous distortions in bulk ZrO2 owing to the nanoscale nature of the former.
AB - In situ pair distribution function (PDF) analyses and density functional theory (DFT) computations are used to probe local structural transitions of M6O8 nodes found in two metal organic frameworks (MOFs), NU-1000 and UiO-66, for M = Zr, Hf. Such transitions are found to occur without change to the global framework symmetry at temperatures within a range relevant to many potential MOF applications. For the particular M6(O)8 nodes studied here, the observed distortions can be mapped to polymorphic forms known for bulk ZrO2. In the MOF framework, however, node distortions are found to occur at substantially lower temperature than analogous distortions in bulk ZrO2 owing to the nanoscale nature of the former.
UR - http://www.scopus.com/inward/record.url?scp=84964330505&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=84964330505&partnerID=8YFLogxK
U2 - 10.1021/jacs.6b00069
DO - 10.1021/jacs.6b00069
M3 - Article
AN - SCOPUS:84964330505
VL - 138
SP - 4178
EP - 4185
JO - Journal of the American Chemical Society
JF - Journal of the American Chemical Society
SN - 0002-7863
IS - 12
ER -