scholarly journals Metal–Organic Frameworks for Helium Recovery from Natural Gas via N2/He Separation: A Computational Screening

2019 ◽  
Vol 123 (6) ◽  
pp. 3469-3475 ◽  
Author(s):  
Pezhman Zarabadi-Poor ◽  
Radek Marek
Keyword(s):  
Natural Gas ◽  
Metal Organic Frameworks ◽  
Computational Screening ◽  
Metal Organic

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.

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>

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

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.

scholarly journals Implementing Metal-Organic Frameworks for Natural Gas Storage

Crystals ◽  
2019 ◽  
Vol 9 (8) ◽  
pp. 406 ◽  
Author(s):  
Eyas Mahmoud ◽  
Labeeb Ali ◽  
Asmaa El Sayah ◽  
Sara Awni Alkhatib ◽  
Hend Abdulsalam ◽  
...  
Keyword(s):  
Natural Gas ◽  
Thermal Management ◽  
Active Sites ◽  
Storage Capacity ◽  
Metal Organic Frameworks ◽  
Department Of Energy ◽  
Working Capacity ◽  
Adsorbed Natural Gas ◽  
Metal Organic ◽  
Temperature And Pressure

Methane can be stored by metal-organic frameworks (MOFs). However, there remain challenges in the implementation of MOFs for adsorbed natural gas (ANG) systems. These challenges include thermal management, storage capacity losses due to MOF packing and densification, and natural gas impurities. In this review, we discuss discoveries about how MOFs can be designed to address these three challenges. For example, Fe(bdp) (bdp2− = 1,4-benzenedipyrazolate) was discovered to have intrinsic thermal management and released 41% less heat than HKUST-1 (HKUST = Hong Kong University of Science and Technology) during adsorption. Monolithic HKUST-1 was discovered to have a working capacity 259 cm3 (STP) cm−3 (STP = standard temperature and pressure equivalent volume of methane per volume of the adsorbent material: T = 273.15 K, P = 101.325 kPa), which is a 50% improvement over any other previously reported experimental value and virtually matches the 2012 Department of Energy (Department of Energy = DOE) target of 263 cm3 (STP) cm−3 after successful packing and densification. In the case of natural gas impurities, higher hydrocarbons and other molecules may poison or block active sites in MOFs, resulting in up to a 50% reduction of the deliverable energy. This reduction can be mitigated by pore engineering.

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