View in EDS

High-Pressure in Situ 129Xe NMR Spectroscopy and Computer Simulations of Breathing Transitions in the Metal -- Organic Framework Ni2(2,6-ndc)2(dabco) (DUT-8(Ni)).

Saved in:

Bibliographic Details
Title:	High-Pressure in Situ ¹²⁹Xe NMR Spectroscopy and Computer Simulations of Breathing Transitions in the Metal -- Organic Framework Ni2(2,6-ndc)2(dabco) (DUT-8(Ni)).
Authors:	Hoffmann, Herbert C.¹, Assfour, Bassem², Epperlein, Fanny², Nicole6Klein³, Paasch, Silvia¹, Senkovska, Irena³, Kaskel, Stefan³, Seifert, Gotthard², Brunner, Eike¹ eike.brunner@tmdresden.de
Source:	Journal of the American Chemical Society. 6/8/2011, Vol. 133 Issue 22, p8681-8690. 10p.
Subjects:	Nickel, Adsorption (Chemistry), Xenon, Nitrogen, High pressure chemistry, Nuclear magnetic resonance spectroscopy, Transition metals
Abstract:	Recently, we have described the metal-organic framework Ni2(2,6-ndc)2(dabco), denoted as DUT-8(Ni)¹ (DUT = Dresden University of Technology, 2,6-ndc = 2,6- naphthalenedicarboxylate, dabco = 1,4-diazabicyclo [2.2.2]octane) Upon adsorption of molecules such as nitrogen and xenon, this material exhibits a pronounced gate-pressure effect which is accompanied by a large change of the specific volume. Here, we describe the use of high-pressure in situ 129Xe NMR spectroscopy, i.e., the NMR spectroscopic measurements of xenon adsorption! desorption isotherms and isobars, to characterize this effect. It appears that the pore system of DUT-8(Ni) takes up xenon until a liquid-like state is reached. Deeper insight into the interactions between the host DUT-8(Ni) and the guest atom xenon is gained from ab initio molecular dynamics (MD) simulations, van der Waals interactions are included for the first time in these calculations on a metal-organic framework compound. MD simulations allow the identification of preferred adsorption sites for xenon as well as insight into the breathing effect at a molecular scale. Grand canonical Monte Carlo (GCMC) simulations have been performed in order to simulate adsorption isotherms. Furthermore, the favorable influence of a sample pretreatment using solvent exchange and drying with supercritical CO2 as well as the influence of repeated pore opening/closure processes, i.e., the "aging behavior" of the compound, can be visualized by 129Xe NMR spectroscopy. [ABSTRACT FROM AUTHOR]
	Copyright of Journal of the American Chemical Society is the property of American Chemical Society and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
Database:	Engineering Source

Description
Abstract:	Recently, we have described the metal-organic framework Ni2(2,6-ndc)2(dabco), denoted as DUT-8(Ni)¹ (DUT = Dresden University of Technology, 2,6-ndc = 2,6- naphthalenedicarboxylate, dabco = 1,4-diazabicyclo [2.2.2]octane) Upon adsorption of molecules such as nitrogen and xenon, this material exhibits a pronounced gate-pressure effect which is accompanied by a large change of the specific volume. Here, we describe the use of high-pressure in situ 129Xe NMR spectroscopy, i.e., the NMR spectroscopic measurements of xenon adsorption! desorption isotherms and isobars, to characterize this effect. It appears that the pore system of DUT-8(Ni) takes up xenon until a liquid-like state is reached. Deeper insight into the interactions between the host DUT-8(Ni) and the guest atom xenon is gained from ab initio molecular dynamics (MD) simulations, van der Waals interactions are included for the first time in these calculations on a metal-organic framework compound. MD simulations allow the identification of preferred adsorption sites for xenon as well as insight into the breathing effect at a molecular scale. Grand canonical Monte Carlo (GCMC) simulations have been performed in order to simulate adsorption isotherms. Furthermore, the favorable influence of a sample pretreatment using solvent exchange and drying with supercritical CO2 as well as the influence of repeated pore opening/closure processes, i.e., the "aging behavior" of the compound, can be visualized by 129Xe NMR spectroscopy. [ABSTRACT FROM AUTHOR]
ISSN:	00027863
DOI:	10.1021/ja201951t