The Role of Partial Atomic Charge Assignment Methods on the Computational Screening of Metal-Organic Frameworks for CO2 Capture under Humid Conditions

2017 ◽  
Vol 2 (29) ◽  
pp. 9458-9465 ◽  
Author(s):  
Wei Li ◽  
Zizhen Rao ◽  
Yongchul G. Chung ◽  
Song Li
Keyword(s):  
Co2 Capture ◽  
Metal Organic Frameworks ◽  
Atomic Charge ◽  
Partial Atomic Charge ◽  
Computational Screening ◽  
Charge Assignment ◽  
Metal Organic

scholarly journals Role of partial charge assignment methods in high-throughput screening of MOF adsorbents and membranes for CO2/CH4 separation

2020 ◽  
Vol 5 (2) ◽  
pp. 532-543 ◽  
Author(s):  
Cigdem Altintas ◽  
Seda Keskin
Keyword(s):  
High Throughput ◽  
High Throughput Screening ◽  
Metal Organic Frameworks ◽  
Partial Charge ◽  
Computational Screening ◽  
Charge Assignment ◽  
Metal Organic

The role of partial charge assignment methods used in high-throughput computational screening of metal organic frameworks (MOFs) for CO2/CH4 separation is examined.

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...

Classification and role of modulators on crystal engineering of metal organic frameworks (MOFs)

2021 ◽  
Vol 444 ◽  
pp. 214064
Author(s):  
Danni Jiang ◽  
Chao Huang ◽  
Jian Zhu ◽  
Ping Wang ◽  
Zhiming Liu ◽  
...  
Keyword(s):  
Crystal Engineering ◽  
Metal Organic Frameworks ◽  
Metal Organic

scholarly journals Porphyrin and phthalocyanine-based Metal Organic Frameworks beyond metal-carboxylates

2020 ◽  
Author(s):  
Siddhartha De ◽  
Thomas Devic ◽  
Alexandra Fateeva
Keyword(s):  
Porous Materials ◽  
Metal Organic Frameworks ◽  
Metal Carboxylates ◽  
Natural Systems ◽  
Metal Organic

Given the ubiquitous role of porphyrins in natural systems, these molecules and related derivatives such as phthalocyanines are fascinating building units to achieve functional porous materials. Porphyrin-based MOFs have been...

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
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