Negative Thermal Expansion Design Strategies in a Diverse Series of Metal-Organic Frameworks.
Abstract
Negative thermal expansion materials are of interest for an array of composite material applications whereby they can compensate for the behavior of a positive thermal expansion matrix. In this work, various design strategies for systematically tuning the coefficient of thermal expansion in a diverse series of metal–organic frameworks (MOFs) are demonstrated. By independently varying the metal, ligand, topology, and guest environment of representative MOFs, a range of negative and positive thermal expansion behaviors are experimentally achieved. Insights into the origin of these behaviors are obtained through an analysis of synchrotron–radiation total scattering and diffraction experiments, as well as complementary molecular simulations. As a result, the implications of these findings on the prospects for MOFs as an emergent negative thermal expansion material class are also discussed.
- Authors:
-
- Sandia National Lab. (SNL-CA), Livermore, CA (United States)
- Georgia Inst. of Technology, Atlanta, GA (United States)
- Univ. of Amsterdam, Amsterdam (The Netherlands)
- Publication Date:
- Research Org.:
- Sandia National Lab. (SNL-CA), Livermore, CA (United States)
- Sponsoring Org.:
- USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1570249
- Alternate Identifier(s):
- OSTI ID: 1562723
- Report Number(s):
- SAND-2019-10809J
Journal ID: ISSN 1616-301X; 679347; TRN: US2001073
- Grant/Contract Number:
- AC04-94AL85000; NA0003525; AC02‐06CH11357
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Advanced Functional Materials
- Additional Journal Information:
- Journal Volume: 29; Journal Issue: 48; Journal ID: ISSN 1616-301X
- Publisher:
- Wiley
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; metal–organic frameworks; negative thermal expansion; structural design strategies
Citation Formats
Burtch, Nicholas C., Baxter, Samuel J., Heinen, Jurn, Bird, Ashley, Schneemann, Andreas, Dubbeldam, David, and Wilkinson, Angus. Negative Thermal Expansion Design Strategies in a Diverse Series of Metal-Organic Frameworks.. United States: N. p., 2019.
Web. doi:10.1002/adfm.201904669.
Burtch, Nicholas C., Baxter, Samuel J., Heinen, Jurn, Bird, Ashley, Schneemann, Andreas, Dubbeldam, David, & Wilkinson, Angus. Negative Thermal Expansion Design Strategies in a Diverse Series of Metal-Organic Frameworks.. United States. https://doi.org/10.1002/adfm.201904669
Burtch, Nicholas C., Baxter, Samuel J., Heinen, Jurn, Bird, Ashley, Schneemann, Andreas, Dubbeldam, David, and Wilkinson, Angus. Wed .
"Negative Thermal Expansion Design Strategies in a Diverse Series of Metal-Organic Frameworks.". United States. https://doi.org/10.1002/adfm.201904669. https://www.osti.gov/servlets/purl/1570249.
@article{osti_1570249,
title = {Negative Thermal Expansion Design Strategies in a Diverse Series of Metal-Organic Frameworks.},
author = {Burtch, Nicholas C. and Baxter, Samuel J. and Heinen, Jurn and Bird, Ashley and Schneemann, Andreas and Dubbeldam, David and Wilkinson, Angus},
abstractNote = {Negative thermal expansion materials are of interest for an array of composite material applications whereby they can compensate for the behavior of a positive thermal expansion matrix. In this work, various design strategies for systematically tuning the coefficient of thermal expansion in a diverse series of metal–organic frameworks (MOFs) are demonstrated. By independently varying the metal, ligand, topology, and guest environment of representative MOFs, a range of negative and positive thermal expansion behaviors are experimentally achieved. Insights into the origin of these behaviors are obtained through an analysis of synchrotron–radiation total scattering and diffraction experiments, as well as complementary molecular simulations. As a result, the implications of these findings on the prospects for MOFs as an emergent negative thermal expansion material class are also discussed.},
doi = {10.1002/adfm.201904669},
journal = {Advanced Functional Materials},
number = 48,
volume = 29,
place = {United States},
year = {2019},
month = {9}
}
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Works referenced in this record:
Negative thermal expansion: a review
journal, July 2009
- Miller, W.; Smith, C. W.; Mackenzie, D. S.
- Journal of Materials Science, Vol. 44, Issue 20
Structural Transitions of the Metal-Oxide Nodes within Metal–Organic Frameworks: On the Local Structures of NU-1000 and UiO-66
journal, March 2016
- Platero-Prats, Ana E.; Mavrandonakis, Andreas; Gallington, Leighanne C.
- Journal of the American Chemical Society, Vol. 138, Issue 12
Inorganic–organic hybridization induced uniaxial zero thermal expansion in MC 4 O 4 (M = Ba, Pb)
journal, January 2019
- Liu, Zhanning; Lin, Kun; Ren, Yang
- Chemical Communications, Vol. 55, Issue 28
Structure and hydrogen bonding at the limits of liquid water stability
journal, January 2018
- Cipcigan, Flaviu; Sokhan, Vlad; Martyna, Glenn
- Scientific Reports, Vol. 8, Issue 1
Effect of gas pressure on negative thermal expansion in MOF-5
journal, January 2013
- Lock, Nina; Christensen, Mogens; Kepert, Cameron J.
- Chem. Commun., Vol. 49, Issue 8
Thermal and mechanical stability of zeolitic imidazolate frameworks polymorphs
journal, December 2014
- Bouëssel du Bourg, Lila; Ortiz, Aurélie U.; Boutin, Anne
- APL Materials, Vol. 2, Issue 12
Flexible metal–organic frameworks
journal, January 2014
- Schneemann, A.; Bon, V.; Schwedler, I.
- Chem. Soc. Rev., Vol. 43, Issue 16
Disclosing the Complex Structure of UiO-66 Metal Organic Framework: A Synergic Combination of Experiment and Theory
journal, April 2011
- Valenzano, Loredana; Civalleri, Bartolomeo; Chavan, Sachin
- Chemistry of Materials, Vol. 23, Issue 7, p. 1700-1718
Compositional inhomogeneity and tuneable thermal expansion in mixed-metal ZIF-8 analogues
journal, January 2018
- Sapnik, Adam F.; Geddes, Harry S.; Reynolds, Emily M.
- Chemical Communications, Vol. 54, Issue 69
Phonons and anomalous thermal expansion behaviour in crystalline solids
journal, March 2018
- Mittal, R.; Gupta, M. K.; Chaplot, S. L.
- Progress in Materials Science, Vol. 92
Defect-dependent colossal negative thermal expansion in UiO-66(Hf) metal–organic framework
journal, January 2015
- Cliffe, Matthew J.; Hill, Joshua A.; Murray, Claire A.
- Physical Chemistry Chemical Physics, Vol. 17, Issue 17
GSAS-II : the genesis of a modern open-source all purpose crystallography software package
journal, March 2013
- Toby, Brian H.; Von Dreele, Robert B.
- Journal of Applied Crystallography, Vol. 46, Issue 2
A New Ternary Oxide, ZrW2O8
journal, November 1959
- Graham, J.; Wadsley, A. D.; Weymouth, J. H.
- Journal of the American Ceramic Society, Vol. 42, Issue 11
Colossal Positive and Negative Thermal Expansion in the Framework Material Ag3[Co(CN)6]
journal, February 2008
- Goodwin, A. L.; Calleja, M.; Conterio, M. J.
- Science, Vol. 319, Issue 5864
Origin of the exceptional negative thermal expansion in metal-organic framework-5
journal, August 2008
- Zhou, W.; Wu, H.; Yildirim, T.
- Physical Review B, Vol. 78, Issue 5
Elucidating Negative Thermal Expansion in MOF-5
journal, September 2010
- Lock, Nina; Wu, Yue; Christensen, Mogens
- The Journal of Physical Chemistry C, Vol. 114, Issue 39
Very Low Thermal Expansion Coefficient Materials
journal, August 1989
- Roy, R.; Agrawal, D. K.; McKinstry, H. A.
- Annual Review of Materials Science, Vol. 19, Issue 1
Negative Thermal Expansion from 0.3 to 1050 Kelvin in ZrW2O8
journal, April 1996
- Mary, T. A.; Evans, J. S. O.; Vogt, T.
- Science, Vol. 272, Issue 5258
Modulating Adsorption and Stability Properties in Pillared Metal–Organic Frameworks: A Model System for Understanding Ligand Effects
journal, October 2015
- Burtch, Nicholas C.; Walton, Krista S.
- Accounts of Chemical Research, Vol. 48, Issue 11
Defect Engineering: Tuning the Porosity and Composition of the Metal–Organic Framework UiO-66 via Modulated Synthesis
journal, May 2016
- Shearer, Greig C.; Chavan, Sachin; Bordiga, Silvia
- Chemistry of Materials, Vol. 28, Issue 11
Composition, Response to Pressure, and Negative Thermal Expansion in M II B IV F 6 (M = Ca, Mg; B = Zr, Nb)
journal, January 2017
- Hester, Brett R.; Hancock, Justin C.; Lapidus, Saul H.
- Chemistry of Materials, Vol. 29, Issue 2
Exceptional chemical and thermal stability of zeolitic imidazolate frameworks
journal, June 2006
- Park, K. S.; Ni, Z.; Cote, A. P.
- Proceedings of the National Academy of Sciences, Vol. 103, Issue 27, p. 10186-10191
Introduction to Metal–Organic Frameworks
journal, September 2011
- Zhou, Hong-Cai; Long, Jeffrey R.; Yaghi, Omar M.
- Chemical Reviews, Vol. 112, Issue 2, p. 673-674
Tuning the structure and function of metal–organic frameworks via linker design
journal, January 2014
- Lu, Weigang; Wei, Zhangwen; Gu, Zhi-Yuan
- Chem. Soc. Rev., Vol. 43, Issue 16
Monolith-Supported Amine-Functionalized Mg 2 (dobpdc) Adsorbents for CO 2 Capture
journal, April 2017
- Darunte, Lalit A.; Terada, Yuri; Murdock, Christopher R.
- ACS Applied Materials & Interfaces, Vol. 9, Issue 20
Grid-Type Metal Ion Architectures: Functional Metallosupramolecular Arrays
journal, July 2004
- Ruben, Mario; Rojo, Javier; Romero-Salguero, Francisco J.
- Angewandte Chemie International Edition, Vol. 43, Issue 28
Supramolecular interactions induced hinge-like motion of a metal–organic framework accompanied by anisotropic thermal expansion
journal, January 2014
- Zhang, Lei; Kuang, Xiaofei; Wu, Xiaoyuan
- Dalton Transactions, Vol. 43, Issue 19
A versatile sample-environment cell for non-ambient X-ray scattering experiments
journal, July 2008
- Chupas, Peter J.; Chapman, Karena W.; Kurtz, Charles
- Journal of Applied Crystallography, Vol. 41, Issue 4
An updated roadmap for the integration of metal–organic frameworks with electronic devices and chemical sensors
journal, January 2017
- Stassen, Ivo; Burtch, Nicholas; Talin, Alec
- Chemical Society Reviews, Vol. 46, Issue 11
Two Decades of Negative Thermal Expansion Research: Where Do We Stand?
journal, June 2012
- Lind, Cora
- Materials, Vol. 5, Issue 12
RASPA: molecular simulation software for adsorption and diffusion in flexible nanoporous materials
journal, February 2015
- Dubbeldam, David; Calero, Sofía; Ellis, Donald E.
- Molecular Simulation, Vol. 42, Issue 2
Zirconium tungstate/polymer nanocomposites: Challenges and opportunities
journal, August 2010
- Lind, Cora; Coleman, Maria R.; Kozy, Leah C.
- physica status solidi (b), Vol. 248, Issue 1
Mechanical Properties in Metal-Organic Frameworks: Emerging Opportunities and Challenges for Device Functionality and Technological Applications
journal, November 2017
- Burtch, Nicholas C.; Heinen, Jurn; Bennett, Thomas D.
- Advanced Materials, Vol. 30, Issue 37
Exceptional Negative Thermal Expansion in Isoreticular Metal–Organic Frameworks
journal, June 2007
- Dubbeldam, David; Walton, Krista S.; Ellis, Donald E.
- Angewandte Chemie International Edition, Vol. 46, Issue 24
Time-Resolved In Situ X-ray Diffraction Reveals Metal-Dependent Metal-Organic Framework Formation
journal, October 2016
- Wu, Yue; Henke, Sebastian; Kieslich, Gregor
- Angewandte Chemie International Edition, Vol. 55, Issue 45
Negative thermal expansion and associated anomalous physical properties: review of the lattice dynamics theoretical foundation
journal, May 2016
- Dove, Martin T.; Fang, Hong
- Reports on Progress in Physics, Vol. 79, Issue 6
Directing the Breathing Behavior of Pillared-Layered Metal–Organic Frameworks via a Systematic Library of Functionalized Linkers Bearing Flexible Substituents
journal, May 2012
- Henke, Sebastian; Schneemann, Andreas; Wütscher, Annika
- Journal of the American Chemical Society, Vol. 134, Issue 22
Massive Anisotropic Thermal Expansion and Thermo-Responsive Breathing in Metal-Organic Frameworks Modulated by Linker Functionalization
journal, July 2013
- Henke, Sebastian; Schneemann, Andreas; Fischer, Roland A.
- Advanced Functional Materials, Vol. 23, Issue 48
A pressure-amplifying framework material with negative gas adsorption transitions
journal, April 2016
- Krause, Simon; Bon, Volodymyr; Senkovska, Irena
- Nature, Vol. 532, Issue 7599
Mechanical properties of hybrid inorganic–organic framework materials: establishing fundamental structure–property relationships
journal, January 2011
- Tan, Jin Chong; Cheetham, Anthony K.
- Chemical Society Reviews, Vol. 40, Issue 2
Water Stability and Adsorption in Metal–Organic Frameworks
journal, September 2014
- Burtch, Nicholas C.; Jasuja, Himanshu; Walton, Krista S.
- Chemical Reviews, Vol. 114, Issue 20, p. 10575-10612
Metal−Organic Frameworks Provide Large Negative Thermal Expansion Behavior
journal, October 2007
- Han, Sang Soo; Goddard, William A.
- The Journal of Physical Chemistry C, Vol. 111, Issue 42
Chemical, thermal and mechanical stabilities of metal–organic frameworks
journal, February 2016
- Howarth, Ashlee J.; Liu, Yangyang; Li, Peng
- Nature Reviews Materials, Vol. 1, Issue 3
Understanding Inflections and Steps in Carbon Dioxide Adsorption Isotherms in Metal-Organic Frameworks
journal, January 2008
- Walton, Krista S.; Millward, Andrew R.; Dubbeldam, David
- Journal of the American Chemical Society, Vol. 130, Issue 2, p. 406-407
A New Zirconium Inorganic Building Brick Forming Metal Organic Frameworks with Exceptional Stability
journal, October 2008
- Cavka, Jasmina Hafizovic; Jakobsen, Søren; Olsbye, Unni
- Journal of the American Chemical Society, Vol. 130, Issue 42, p. 13850-13851
Nanoscale metamaterials: Meta-MOFs and framework materials with anomalous behavior
journal, June 2019
- Coudert, François-Xavier; Evans, Jack D.
- Coordination Chemistry Reviews, Vol. 388
Negative thermal expansion in functional materials: controllable thermal expansion by chemical modifications
journal, January 2015
- Chen, Jun; Hu, Lei; Deng, Jinxia
- Chemical Society Reviews, Vol. 44, Issue 11
A combined stretching–tilting mechanism produces negative, zero and positive linear thermal expansion in a semi-flexible Cd( ii )-MOF
journal, January 2014
- Lama, Prem; Das, Raj Kumar; Smith, Vincent J.
- Chemical Communications, Vol. 50, Issue 49
Detailed Structure Analysis of Atomic Positions and Defects in Zirconium Metal–Organic Frameworks
journal, October 2014
- Øien, Sigurd; Wragg, David; Reinsch, Helge
- Crystal Growth & Design, Vol. 14, Issue 11
Functional Porous Coordination Polymers
journal, April 2004
- Kitagawa, Susumu; Kitaura, Ryo; Noro, Shin-ichiro
- Angewandte Chemie International Edition, Vol. 43, Issue 18, p. 2334-2375
Progress of Research in Negative Thermal Expansion Materials: Paradigm Shift in the Control of Thermal Expansion
journal, July 2018
- Takenaka, Koshi
- Frontiers in Chemistry, Vol. 6
Controlling Thermal Expansion: A Metal–Organic Frameworks Route
journal, November 2016
- Balestra, Salvador R. G.; Bueno-Perez, Rocio; Hamad, Said
- Chemistry of Materials, Vol. 28, Issue 22
“Nanoscale Lattice Fence” in a Metal–Organic Framework: Interplay between Hinged Topology and Highly Anisotropic Thermal Response
journal, September 2011
- DeVries, Lucas D.; Barron, Paul M.; Hurley, Evan P.
- Journal of the American Chemical Society, Vol. 133, Issue 38
Negative Thermal Expansion in the Metal-Organic Framework Material Cu 3 (1,3,5-benzenetricarboxylate) 2
journal, November 2008
- Wu, Yue; Kobayashi, Atsushi; Halder, Gregory J.
- Angewandte Chemie, Vol. 120, Issue 46
The widespread occurrence of negative thermal expansion in zeolites
journal, January 2001
- Lightfoot, Philip; Woodcock, David A.; Maple, Martin J.
- Journal of Materials Chemistry, Vol. 11, Issue 1
Time-Resolved In Situ X-ray Diffraction Reveals Metal-Dependent Metal-Organic Framework Formation
journal, October 2016
- Wu, Yue; Henke, Sebastian; Kieslich, Gregor
- Angewandte Chemie, Vol. 128, Issue 45
Functional Porous Coordination Polymers
journal, July 2004
- Kitagawa, Susumu; Kitaura, Ryo; Noro, Shin-ichiro
- ChemInform, Vol. 35, Issue 29
Exceptional Negative Thermal Expansion in Isoreticular Metal–Organic Frameworks
journal, June 2007
- Dubbeldam, David; Walton, Krista S.; Ellis, Donald E.
- Angewandte Chemie, Vol. 119, Issue 24
Grid-Type Metal Ion Architectures: Functional Metallosupramolecular Arrays
journal, September 2004
- Ruben, Mario; Rojo, Javier; Romero-Salguero, Francisco J.
- ChemInform, Vol. 35, Issue 36
Thermal and mechanical stability of zeolitic imidazolate frameworks polymorphs
text, January 2014
- Bourg, Lila Bouëssel du; Ortiz, Aurélie U.; Boutin, Anne
- arXiv