Computational screening of hydrophobic metal–organic frameworks for the separation of H2S and CO2 from natural gas

2018 ◽  
Vol 6 (39) ◽  
pp. 18898-18905 ◽  
Author(s):  
Zhiwei Qiao ◽  
Qisong Xu ◽  
Jianwen Jiang
Keyword(s):  
Natural Gas ◽  
Computational Study ◽  
Metal Organic Frameworks ◽  
Computational Screening ◽  
Metal Organic

A computational study is reported to screen metal–organic frameworks for H2S and CO2 separation from natural gas under humid conditions.

scholarly journals Computational Study of Metal-Organic Frameworks for Removing H2S from Natural Gas

2015 ◽  
Vol 31 (1) ◽  
pp. 41-50
Author(s):  
XU Hong ◽  
◽  
TONG Min-Man ◽  
WU Dong ◽  
XIAO Gang ◽  
...  
Keyword(s):  
Natural Gas ◽  
Computational Study ◽  
Metal Organic Frameworks ◽  
Metal Organic

High-throughput computational screening of 137953 metal–organic frameworks for membrane separation of a CO2/N2/CH4 mixture

2016 ◽  
Vol 4 (41) ◽  
pp. 15904-15912 ◽  
Author(s):  
Zhiwei Qiao ◽  
Chunwang Peng ◽  
Jian Zhou ◽  
Jianwen Jiang
Keyword(s):  
High Throughput ◽  
Membrane Separation ◽  
Computational Study ◽  
Metal Organic Frameworks ◽  
Single Step ◽  
High Throughput Screen ◽  
Computational Screening ◽  
Metal Organic

A computational study is reported to high-throughput screen 137953 MOFs for a single-step membrane separation of a CO2/N2/CH4 mixture.

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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