scholarly journals Computational Screening of Metal–Organic Frameworks for Membrane-Based CO2/N2/H2O Separations: Best Materials for Flue Gas Separation

2018 ◽  
Vol 122 (30) ◽  
pp. 17347-17357 ◽  
Author(s):  
Hilal Daglar ◽  
Seda Keskin
Keyword(s):  
Gas Separation ◽  
Flue Gas ◽  
Metal Organic Frameworks ◽  
Computational Screening ◽  
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>

Screening the Effect of Water Vapour on Gas Adsorption Performance: Application to CO2Capture from Flue Gas in Metal-Organic Frameworks

ChemSusChem ◽  
2017 ◽  
Vol 10 (7) ◽  
pp. 1543-1553 ◽  
Author(s):  
Nicolas Chanut ◽  
Sandrine Bourrelly ◽  
Bogdan Kuchta ◽  
Christian Serre ◽  
Jong-San Chang ◽  
...  
Keyword(s):  
Water Vapour ◽  
Flue Gas ◽  
Gas Adsorption ◽  
Metal Organic Frameworks ◽  
Adsorption Performance ◽  
Effect Of Water ◽  
Metal Organic

Large-scale computational screening of metal-organic frameworks for CH4/H2 separation

AIChE Journal ◽  
2011 ◽  
Vol 58 (7) ◽  
pp. 2078-2084 ◽  
Author(s):  
Dong Wu ◽  
Cuicui Wang ◽  
Bei Liu ◽  
Dahuan Liu ◽  
Qingyuan Yang ◽  
...  
Keyword(s):  
Large Scale ◽  
Metal Organic Frameworks ◽  
Computational Screening ◽  
Metal Organic

scholarly journals Data-driven design of metal–organic frameworks for wet flue gas CO2 capture

Nature ◽  
2019 ◽  
Vol 576 (7786) ◽  
pp. 253-256 ◽  
Author(s):  
Peter G. Boyd ◽  
Arunraj Chidambaram ◽  
Enrique García-Díez ◽  
Christopher P. Ireland ◽  
Thomas D. Daff ◽  
...  
Keyword(s):  
Co2 Capture ◽  
Flue Gas ◽  
Metal Organic Frameworks ◽  
Data Driven ◽  
Metal Organic

Metal–Organic Frameworks with Potential Application for SO2 Separation and Flue Gas Desulfurization

2019 ◽  
Vol 11 (19) ◽  
pp. 17350-17358 ◽  
Author(s):  
Philipp Brandt ◽  
Alexander Nuhnen ◽  
Marcus Lange ◽  
Jens Möllmer ◽  
Oliver Weingart ◽  
...  
Keyword(s):  
Flue Gas ◽  
Potential Application ◽  
Metal Organic Frameworks ◽  
Flue Gas Desulfurization ◽  
Metal Organic

Computational screening of MN4 (M = Ti–Cu) based metal organic frameworks for CO2 reduction using the d-band centre as a descriptor

Nanoscale ◽  
2020 ◽  
Vol 12 (10) ◽  
pp. 6188-6194 ◽  
Author(s):  
Xin Mao ◽  
Cheng Tang ◽  
Tianwei He ◽  
Dimuthu Wijethunge ◽  
Cheng Yan ◽  
...  
Keyword(s):  
Metal Organic Frameworks ◽  
Co2 Reduction ◽  
Band Center ◽  
Computational Screening ◽  
Metal Organic

Designing a new synthesized MOF for CO2 reduction based on d band center.

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