Highly Effective Hydrogen Isotope Separation in Nanoporous Metal–Organic Frameworks with Open Metal Sites: Direct Measurement and Theoretical Analysis

ACS Nano ◽  
2014 ◽  
Vol 8 (1) ◽  
pp. 761-770 ◽  
Author(s):  
Hyunchul Oh ◽  
Ievgeniia Savchenko ◽  
Andreas Mavrandonakis ◽  
Thomas Heine ◽  
Michael Hirscher
Keyword(s):  
Theoretical Analysis ◽  
Direct Measurement ◽  
Hydrogen Isotope ◽  
Isotope Separation ◽  
Metal Organic Frameworks ◽  
Nanoporous Metal ◽  
Open Metal Sites ◽  
Highly Effective ◽  
Metal Organic ◽  
Effective Hydrogen

Screening of Metal–Organic Frameworks for Highly Effective Hydrogen Isotope Separation by Quantum Sieving

2018 ◽  
Vol 10 (38) ◽  
pp. 32128-32132 ◽  
Author(s):  
Guopeng Han ◽  
Yu Gong ◽  
Hongliang Huang ◽  
Dawei Cao ◽  
Xiaojun Chen ◽  
...  
Keyword(s):  
Hydrogen Isotope ◽  
Isotope Separation ◽  
Metal Organic Frameworks ◽  
Highly Effective ◽  
Metal Organic ◽  
Effective Hydrogen

Exploiting Diffusion Barrier and Chemical Affinity of Metal–Organic Frameworks for Efficient Hydrogen Isotope Separation

2017 ◽  
Vol 139 (42) ◽  
pp. 15135-15141 ◽  
Author(s):  
Jin Yeong Kim ◽  
Rafael Balderas-Xicohténcatl ◽  
Linda Zhang ◽  
Sung Gu Kang ◽  
Michael Hirscher ◽  
...  
Keyword(s):  
Diffusion Barrier ◽  
Hydrogen Isotope ◽  
Isotope Separation ◽  
Metal Organic Frameworks ◽  
Chemical Affinity ◽  
Metal Organic

Dynamic metal–organic frameworks for the separation of hydrogen isotopes

2020 ◽  
Vol 49 (46) ◽  
pp. 16617-16622
Author(s):  
Zhanfeng Ju ◽  
El-Sayed M. El-Sayed ◽  
Daqiang Yuan
Keyword(s):  
Structural Transformation ◽  
Hydrogen Isotope ◽  
Isotope Separation ◽  
Metal Organic Frameworks ◽  
Hydrogen Isotopes ◽  
Gate Opening ◽  
Metal Organic ◽  
Reversible Structural Transformation ◽  
Or Gate

Reversible structural transformation along with breathing effect or gate-opening phenomena in some dynamic MOFs provide opportunity to operate or to enhance kinetic quantum sieving (KQS) for hydrogen isotope separation.

Hydrogen isotope separation in metal-organic frameworks: Kinetic or chemical affinity quantum-sieving?

2015 ◽  
Vol 216 ◽  
pp. 133-137 ◽  
Author(s):  
Ievgeniia Savchenko ◽  
Andreas Mavrandonakis ◽  
Thomas Heine ◽  
Hyunchul Oh ◽  
Julia Teufel ◽  
...  
Keyword(s):  
Hydrogen Isotope ◽  
Isotope Separation ◽  
Metal Organic Frameworks ◽  
Chemical Affinity ◽  
Metal Organic

Tuning the Redox Activity of Metal−Organic Frameworks for Enhanced, Selective O2 Binding

2019 ◽  
Author(s):  
Andrew Rosen ◽  
M. Rasel Mian ◽  
Timur Islamoglu ◽  
Haoyuan Chen ◽  
Omar Farha ◽  
...  
Keyword(s):  
Density Functional ◽  
Metal Organic Frameworks ◽  
Redox Activity ◽  
Screening Methods ◽  
Bridging Ligands ◽  
Metal Centers ◽  
Computational Screening ◽  
Open Metal Sites ◽  
Metal Organic ◽  
Unsaturated Metal Sites

<p>Metal−organic frameworks (MOFs) with coordinatively unsaturated metal sites are appealing as adsorbent materials due to their tunable functionality and ability to selectively bind small molecules. Through the use of computational screening methods based on periodic density functional theory, we investigate O<sub>2</sub> and N<sub>2</sub> adsorption at the coordinatively unsaturated metal sites of several MOF families. A variety of design handles are identified that can be used to modify the redox activity of the metal centers, including changing the functionalization of the linkers (replacing oxido donors with sulfido donors), anion exchange of bridging ligands (considering μ-Br<sup>-</sup>, μ-Cl<sup>-</sup>, μ-F<sup>-</sup>, μ-SH<sup>-</sup>, or μ-OH<sup>-</sup> groups), and altering the formal oxidation state of the metal. As a result, we show that it is possible to tune the O<sub>2</sub> affinity at the open metal sites of MOFs for applications involving the strong and/or selective binding of O<sub>2</sub>. In contrast with O<sub>2</sub> adsorption, N<sub>2</sub> adsorption at open metal sites is predicted to be relatively weak across the MOF dataset, with the exception of MOFs containing synthetically elusive V<sup>2+</sup> open metal sites. As one example from the screening study, we predict that exchanging the μ-Cl<sup>-</sup> ligands of M<sub>2</sub>Cl<sub>2</sub>(BBTA) (H<sub>2</sub>BBTA = 1<i>H</i>,5<i>H</i>-benzo(1,2-d:4,5-d′)bistriazole) with μ-OH<sup>-</sup> groups would significantly enhance the strength of O<sub>2</sub> adsorption at the open metal sites without a corresponding increase in the N<sub>2</sub> affinity. Experimental investigation of Co<sub>2</sub>Cl<sub>2</sub>(BBTA) and Co<sub>2</sub>(OH)<sub>2</sub>(BBTA) confirms that the former exhibits only weak physisorption, whereas the latter is capable of chemisorbing O<sub>2</sub> at room temperature. The chemisorption behavior is attributed to the greater electron-donating character of the μ-OH<sup>-</sup><sub> </sub>ligands and the presence of H-bonding interactions between the μ-OH<sup>-</sup> bridging ligands and the O<sub>2</sub> adsorbate.</p>

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