Significant enhancement of gas uptake capacity and selectivity via the judicious increase of open metal sites and Lewis basic sites within two polyhedron-based metal–organic frameworks

2016 ◽  
Vol 52 (15) ◽  
pp. 3223-3226 ◽  
Author(s):  
Bing Liu ◽  
Shuo Yao ◽  
Chao Shi ◽  
Guanghua Li ◽  
Qisheng Huo ◽  
...  
Keyword(s):  
High Performance ◽  
Metal Organic Frameworks ◽  
High Density ◽  
Significant Enhancement ◽  
Uptake Capacity ◽  
Gas Uptake ◽  
Basic Sites ◽  
Open Metal Sites ◽  
Metal Organic

Two novel PMOFs with a high density of OMSs and LBSs were assembled using the SBB strategy and exhibited a high performance for CO2 capture and separation towards CO2, C2H6 and C3H8 over CH4.

Microporous metal–organic frameworks with open metal sites and π-Lewis acidic pore surfaces for recovering ethylene from polyethylene off-gas

2018 ◽  
Vol 6 (42) ◽  
pp. 20822-20828 ◽  
Author(s):  
Yingxiang Ye ◽  
Zhenlin Ma ◽  
Liangji Chen ◽  
Haizhen Lin ◽  
Quanjie Lin ◽  
...  
Keyword(s):  
Metal Organic Frameworks ◽  
Uptake Capacity ◽  
Gas Uptake ◽  
Open Metal Sites ◽  
Metal Organic

By employing electron-deficient ligands to fabricate MOFs, we could not only improve gas uptake capacity, but also stabilize the framework robustness.

Two unique copper cluster-based metal–organic frameworks with high performance for CO2 adsorption and separation

2019 ◽  
Vol 6 (2) ◽  
pp. 556-561 ◽  
Author(s):  
Jiaqi Yuan ◽  
Jiantang Li ◽  
Songtian Che ◽  
Guanghua Li ◽  
Xinyao Liu ◽  
...  
Keyword(s):  
High Performance ◽  
Co2 Adsorption ◽  
Metal Organic Frameworks ◽  
High Density ◽  
Copper Cluster ◽  
Metal Organic

Two unique Cu cluster-based MOFs have been constructed. Compound 1 with high-density OMSs and LBSs exhibits high CO2 separation ability.

A novel polyhedron-based metal–organic framework with high performance for gas uptake and light hydrocarbon separation

2018 ◽  
Vol 47 (14) ◽  
pp. 5005-5010 ◽  
Author(s):  
Qiushi Sun ◽  
Shuo Yao ◽  
Bing Liu ◽  
Xinyao Liu ◽  
Guanghua Li ◽  
...  
Keyword(s):  
High Performance ◽  
Metal Organic Framework ◽  
High Density ◽  
Light Hydrocarbon ◽  
Gas Uptake ◽  
Metal Organic ◽  
Organic Framework

A novel Zn-PMOF with high density of OMSs and LBSs was successfully assembled by the SBBs strategy and exhibited high performance for the capture and separation of CO2 and C3H8 over CH4.

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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