Pillared-layered metal-organic frameworks for mechanical energy storage applications
- Author
- Jelle Wieme (UGent) , Sven Rogge (UGent) , Pascal G Yot, Louis Vanduyfhuys (UGent) , Su-Kyung Lee, Jong-San Chang, Michel Waroquier (UGent) , Guillaume Maurin and Veronique Van Speybroeck (UGent)
- Organization
- Project
-
- DYNPOR (First principle molecular dynamics simulations for complex chemical transformations in nanoporous materials)
- Abstract
- Herein we explore the unique potential of pillared-layered metal-organic frameworks of the DMOF-1 family for mechanical energy storage applications. In this work, we theoretically predict for the guest-free DMOF-1 a new contracted phase by exerting an external mechanical pressure of more than 200 MPa with respect to the stable phase at atmospheric pressure. The breathing transition is accompanied by a very large volume contraction of about 40%. The high transition pressures and associated volume changes make these materials highly promising with an outstanding mechanical energy work. Furthermore, we show that changing the nature of the metal allows to tune the behavior under mechanical pressure. The various phases were revealed by a combination of periodic density-functional theory calculations, force field molecular dynamics simulations and mercury intrusion experiments for DMOF-1(Zn) and DMOF-1(Cu). The combined experimental and theoretical approach allowed to discover the potential of these materials for new technological developments.
- Keywords
- MOLECULAR-DYNAMICS SIMULATIONS, FORCE-FIELD, STRUCTURAL TRANSITION, COORDINATION POLYMER, BREATHING BEHAVIOR, ADSORPTION, PRESSURE, FLEXIBILITY, STABILITY, MOFS
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Citation
Please use this url to cite or link to this publication: http://hdl.handle.net/1854/LU-8634558
- MLA
- Wieme, Jelle, et al. “Pillared-Layered Metal-Organic Frameworks for Mechanical Energy Storage Applications.” JOURNAL OF MATERIALS CHEMISTRY A, vol. 7, no. 39, 2019, pp. 22663–74, doi:10.1039/c9ta01586h.
- APA
- Wieme, J., Rogge, S., Yot, P. G., Vanduyfhuys, L., Lee, S.-K., Chang, J.-S., … Van Speybroeck, V. (2019). Pillared-layered metal-organic frameworks for mechanical energy storage applications. JOURNAL OF MATERIALS CHEMISTRY A, 7(39), 22663–22674. https://doi.org/10.1039/c9ta01586h
- Chicago author-date
- Wieme, Jelle, Sven Rogge, Pascal G Yot, Louis Vanduyfhuys, Su-Kyung Lee, Jong-San Chang, Michel Waroquier, Guillaume Maurin, and Veronique Van Speybroeck. 2019. “Pillared-Layered Metal-Organic Frameworks for Mechanical Energy Storage Applications.” JOURNAL OF MATERIALS CHEMISTRY A 7 (39): 22663–74. https://doi.org/10.1039/c9ta01586h.
- Chicago author-date (all authors)
- Wieme, Jelle, Sven Rogge, Pascal G Yot, Louis Vanduyfhuys, Su-Kyung Lee, Jong-San Chang, Michel Waroquier, Guillaume Maurin, and Veronique Van Speybroeck. 2019. “Pillared-Layered Metal-Organic Frameworks for Mechanical Energy Storage Applications.” JOURNAL OF MATERIALS CHEMISTRY A 7 (39): 22663–22674. doi:10.1039/c9ta01586h.
- Vancouver
- 1.Wieme J, Rogge S, Yot PG, Vanduyfhuys L, Lee S-K, Chang J-S, et al. Pillared-layered metal-organic frameworks for mechanical energy storage applications. JOURNAL OF MATERIALS CHEMISTRY A. 2019;7(39):22663–74.
- IEEE
- [1]J. Wieme et al., “Pillared-layered metal-organic frameworks for mechanical energy storage applications,” JOURNAL OF MATERIALS CHEMISTRY A, vol. 7, no. 39, pp. 22663–22674, 2019.
@article{8634558,
abstract = {{Herein we explore the unique potential of pillared-layered metal-organic frameworks of the DMOF-1 family for mechanical energy storage applications. In this work, we theoretically predict for the guest-free DMOF-1 a new contracted phase by exerting an external mechanical pressure of more than 200 MPa with respect to the stable phase at atmospheric pressure. The breathing transition is accompanied by a very large volume contraction of about 40%. The high transition pressures and associated volume changes make these materials highly promising with an outstanding mechanical energy work. Furthermore, we show that changing the nature of the metal allows to tune the behavior under mechanical pressure. The various phases were revealed by a combination of periodic density-functional theory calculations, force field molecular dynamics simulations and mercury intrusion experiments for DMOF-1(Zn) and DMOF-1(Cu). The combined experimental and theoretical approach allowed to discover the potential of these materials for new technological developments.}},
author = {{Wieme, Jelle and Rogge, Sven and Yot, Pascal G and Vanduyfhuys, Louis and Lee, Su-Kyung and Chang, Jong-San and Waroquier, Michel and Maurin, Guillaume and Van Speybroeck, Veronique}},
issn = {{2050-7488}},
journal = {{JOURNAL OF MATERIALS CHEMISTRY A}},
keywords = {{MOLECULAR-DYNAMICS SIMULATIONS,FORCE-FIELD,STRUCTURAL TRANSITION,COORDINATION POLYMER,BREATHING BEHAVIOR,ADSORPTION,PRESSURE,FLEXIBILITY,STABILITY,MOFS}},
language = {{eng}},
number = {{39}},
pages = {{22663--22674}},
title = {{Pillared-layered metal-organic frameworks for mechanical energy storage applications}},
url = {{http://dx.doi.org/10.1039/c9ta01586h}},
volume = {{7}},
year = {{2019}},
}
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