Discovery of hypothetical hetero-interpenetrated MOFs with arbitrarily dissimilar topologies and unit cell shapes

CrystEngComm ◽  
2017 ◽  
Vol 19 (31) ◽  
pp. 4497-4504 ◽  
Author(s):  
K. B. Sezginel ◽  
T. Feng ◽  
C. E. Wilmer
Keyword(s):  
Metal Organic Frameworks ◽  
Unit Cell ◽  
Cell Shapes ◽  
Metal Organic ◽  
Novel Algorithm

Interpenetration is a commonly observed phenomenon in metal organic frameworks (MOFs) where multiple frameworks are entangled with each other. Using a novel algorithm described here, 18 hypothetical hetero-interpenetrated MOFs were discovered.

Seaming the interfaces between topologically distinct metal–organic frameworks using random copolymer glues

Nanoscale ◽  
2019 ◽  
Vol 11 (5) ◽  
pp. 2121-2125 ◽  
Author(s):  
Fang Wang ◽  
Hongliang Wang ◽  
Tao Li
Keyword(s):  
Coordination Chemistry ◽  
Metal Organic Frameworks ◽  
Random Copolymer ◽  
Unit Cell ◽  
Random Copolymers ◽  
Unit Cell Parameters ◽  
Cell Parameters ◽  
Metal Organic ◽  
Distinct Unit

A series of random copolymers are used as molecular glues to bridge the interfaces between metal–organic frameworks with distinct unit cell parameters and coordination chemistry.

scholarly journals Understanding adsorption-induced structural transitions in metal-organic frameworks: From the unit cell to the crystal

2012 ◽  
Vol 137 (18) ◽  
pp. 184702 ◽  
Author(s):  
Carles Triguero ◽  
François-Xavier Coudert ◽  
Anne Boutin ◽  
Alain H. Fuchs ◽  
Alexander V. Neimark
Keyword(s):  
Metal Organic Frameworks ◽  
Unit Cell ◽  
Structural Transitions ◽  
Metal Organic

scholarly journals Adsorption Deformation and Structural Transitions in Metal–Organic Frameworks: From the Unit Cell to the Crystal

2013 ◽  
Vol 4 (19) ◽  
pp. 3198-3205 ◽  
Author(s):  
François-Xavier Coudert ◽  
Anne Boutin ◽  
Alain H. Fuchs ◽  
Alexander V. Neimark
Keyword(s):  
Metal Organic Frameworks ◽  
Unit Cell ◽  
Structural Transitions ◽  
Adsorption Deformation ◽  
Metal Organic

Metal-Organic Frameworks

2021 ◽  
Author(s):  
Lars Öhrström ◽  
Francoise M. Amombo Noa
Keyword(s):  
Metal Organic Frameworks ◽  
Metal Organic

Substrate templated synthesis of single-phase and uniform Zr-porphyrin-based metal–organic frameworks

2020 ◽  
Vol 7 (1) ◽  
pp. 221-231
Author(s):  
Seong Won Hong ◽  
Ju Won Paik ◽  
Dongju Seo ◽  
Jae-Min Oh ◽  
Young Kyu Jeong ◽  
...  
Keyword(s):  
Chemical Bath Deposition ◽  
Single Phase ◽  
Metal Organic Frameworks ◽  
Templated Synthesis ◽  
Pore Structures ◽  
Phase Pure ◽  
Metal Organic ◽  
Cbd Method

We successfully demonstrate that the chemical bath deposition (CBD) method is a versatile method for synthesizing phase-pure and uniform MOFs by controlling their nucleation stages and pore structures.

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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