Understanding Hydrogen Adsorption in Metal−Organic Frameworks with Open Metal Sites:  A Computational Study

2006 ◽  
Vol 110 (2) ◽  
pp. 655-658 ◽  
Author(s):  
Qingyuan Yang ◽  
Chongli Zhong
Keyword(s):  
Hydrogen Adsorption ◽  
Computational Study ◽  
Metal Organic Frameworks ◽  
Open Metal Sites ◽  
Metal Organic

Enhancement of Hydrogen Adsorption in Metal−Organic Frameworks by Mg2+ Functionalization: A Multiscale Computational Study

2010 ◽  
Vol 114 (39) ◽  
pp. 16855-16858 ◽  
Author(s):  
Taxiarchis Stergiannakos ◽  
Emmanuel Tylianakis ◽  
Emmanouel Klontzas ◽  
George E. Froudakis
Keyword(s):  
Hydrogen Adsorption ◽  
Computational Study ◽  
Metal Organic Frameworks ◽  
Metal Organic

scholarly journals An experimental and computational study of CO2adsorption in the sodalite-type M-BTT (M = Cr, Mn, Fe, Cu) metal–organic frameworks featuring open metal sites

2018 ◽  
Vol 9 (20) ◽  
pp. 4579-4588 ◽  
Author(s):  
Mehrdad Asgari ◽  
Sudi Jawahery ◽  
Eric D. Bloch ◽  
Matthew R. Hudson ◽  
Roxana Flacau ◽  
...  
Keyword(s):  
Molecular Level ◽  
Computational Study ◽  
Metal Organic Frameworks ◽  
Adsorption Properties ◽  
Open Metal Sites ◽  
Metal Organic ◽  
Insight Into

The work provides molecular level insight into the CO2adsorption properties of an isostructural series of MOFs, known as M-BTT.

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>

scholarly journals Innenrücktitelbild: Understanding CO2Dynamics in Metal-Organic Frameworks with Open Metal Sites (Angew. Chem. 16/2013)

2013 ◽  
Vol 125 (16) ◽  
pp. 4589-4589
Author(s):  
Li-Chiang Lin ◽  
Jihan Kim ◽  
Xueqian Kong ◽  
Eric Scott ◽  
Thomas M. McDonald ◽  
...  
Keyword(s):  
Metal Organic Frameworks ◽  
Open Metal Sites ◽  
Metal Organic

Using Site Heterogeneity in Metal–Organic Frameworks with Bimetallic Open Metal Sites for Olefin/Paraffin Separations

2020 ◽  
Vol 3 (6) ◽  
pp. 5291-5300
Author(s):  
Wenqin You ◽  
Trisha Sen ◽  
Yoshiaki Kawajiri ◽  
Matthew J. Realff ◽  
David S. Sholl
Keyword(s):  
Metal Organic Frameworks ◽  
Open Metal Sites ◽  
Site Heterogeneity ◽  
Metal Organic
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