Computational Screening of Alkali, Alkaline Earth, and Transition Metals Alkoxide-Functionalized Metal–Organic Frameworks for CO2 Capture

2018 ◽  
Vol 122 (33) ◽  
pp. 19015-19024 ◽  
Author(s):  
Jianbo Hu ◽  
Yang Liu ◽  
Jing Liu ◽  
Chenkai Gu
Keyword(s):  
Transition Metals ◽  
Co2 Capture ◽  
Alkaline Earth ◽  
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>

CO2 capture enhancement in MOFs via the confinement of molecules

2021 ◽  
Author(s):  
Ilich A. Ibarra ◽  
Eduardo González-Zamora ◽  
Alejandro Islas-Jácome ◽  
Alfredo López-Olvera ◽  
Vanessa del C. Cotlame-Salinas
Keyword(s):  
Co2 Capture ◽  
Greenhouse Effect ◽  
Metal Organic Frameworks ◽  
Pore Shape ◽  
Metal Organic

Metal-organic frameworks (MOFs) have become the most promising molecular sponges to capture gases from the greenhouse effect, e.g. CO2, due to various desirable features such as tuneable pore shape, size...

Transforming Metal–Organic Frameworks into Porous Liquids via a Covalent Linkage Strategy for CO2 Capture

2021 ◽  
Author(s):  
Dechao Wang ◽  
Yangyang Xin ◽  
Xiaoqian Li ◽  
Hailong Ning ◽  
Yudeng Wang ◽  
...  
Keyword(s):  
Co2 Capture ◽  
Metal Organic Frameworks ◽  
Covalent Linkage ◽  
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

Enzyme-embedded metal–organic framework membranes on polymeric substrates for efficient CO2 capture

2017 ◽  
Vol 5 (37) ◽  
pp. 19954-19962 ◽  
Author(s):  
Yiming Zhang ◽  
Huixian Wang ◽  
Jindun Liu ◽  
Jingwei Hou ◽  
Yatao Zhang
Keyword(s):  
Carbonic Anhydrase ◽  
Co2 Capture ◽  
Metal Organic Framework ◽  
Metal Organic Frameworks ◽  
Chemical Bonds ◽  
The Poor ◽  
Physical Absorption ◽  
Metal Organic ◽  
Enzymatic Inactivation ◽  
Polymeric Substrates

In this work, carbonic anhydrase (CA) molecules were embedded into metal–organic frameworks (MOFs) via physical absorption and chemical bonds, which could overcome the enzymatic inactivation and the poor separation property of pristine MOF materials.

Two new alkaline earth metal organic frameworks with the diamino derivative of biphenyl-4,4′-dicarboxylate as bridging ligand: Structures, fluorescence and quenching by gas phase aldehydes

Polyhedron ◽  
2018 ◽  
Vol 153 ◽  
pp. 173-180 ◽  
Author(s):  
Stavros A. Diamantis ◽  
Anastasia D. Pournara ◽  
Antonios G. Hatzidimitriou ◽  
Manolis J. Manos ◽  
Giannis S. Papaefstathiou ◽  
...  
Keyword(s):  
Gas Phase ◽  
Alkaline Earth ◽  
Metal Organic Frameworks ◽  
Earth Metal ◽  
Alkaline Earth Metal ◽  
Bridging Ligand ◽  
Metal Organic
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