scholarly journals Prediction of Breathing and Gate-Opening Transitions Upon Binary Mixture Adsorption in Metal−Organic Frameworks

2009 ◽  
Vol 131 (32) ◽  
pp. 11329-11331 ◽  
Author(s):  
François-Xavier Coudert ◽  
Caroline Mellot-Draznieks ◽  
Alain H. Fuchs ◽  
Anne Boutin
Keyword(s):  
Binary Mixture ◽  
Metal Organic Frameworks ◽  
Gate Opening ◽  
Mixture Adsorption ◽  
Metal Organic

scholarly journals Statistical mechanics of binary mixture adsorption in metal–organic frameworks in the osmotic ensemble

2018 ◽  
Vol 376 (2115) ◽  
pp. 20170151 ◽  
Author(s):  
Lawrence J. Dunne ◽  
George Manos
Keyword(s):  
Binary Mixture ◽  
Adsorption Isotherms ◽  
Good Description ◽  
Metal Organic Frameworks ◽  
Co Adsorption ◽  
Experimental Parameter ◽  
Separation Processes ◽  
Mixture Adsorption ◽  
Wide Range ◽  
Metal Organic

Although crucial for designing separation processes little is known experimentally about multi-component adsorption isotherms in comparison with pure single components. Very few binary mixture adsorption isotherms are to be found in the literature and information about isotherms over a wide range of gas-phase composition and mechanical pressures and temperature is lacking. Here, we present a quasi-one-dimensional statistical mechanical model of binary mixture adsorption in metal–organic frameworks (MOFs) treated exactly by a transfer matrix method in the osmotic ensemble. The experimental parameter space may be very complex and investigations into multi-component mixture adsorption may be guided by theoretical insights. The approach successfully models breathing structural transitions induced by adsorption giving a good account of the shape of adsorption isotherms of CO 2 and CH 4 adsorption in MIL-53(Al). Binary mixture isotherms and co-adsorption-phase diagrams are also calculated and found to give a good description of the experimental trends in these properties and because of the wide model parameter range which reproduces this behaviour suggests that this is generic to MOFs. Finally, a study is made of the influence of mechanical pressure on the shape of CO 2 and CH 4 adsorption isotherms in MIL-53(Al). Quite modest mechanical pressures can induce significant changes to isotherm shapes in MOFs with implications for binary mixture separation processes. This article is part of the theme issue ‘Modern theoretical chemistry’.

Two urea-functionalized pcu metal–organic frameworks based on a pillared-layer strategy for gas adsorption and separation

2020 ◽  
Vol 7 (18) ◽  
pp. 3500-3508 ◽  
Author(s):  
Junyi Qiao ◽  
Xueshibojie Liu ◽  
Xin Liu ◽  
Xinyao Liu ◽  
Lirong Zhang ◽  
...  
Keyword(s):  
Gas Adsorption ◽  
Metal Organic Frameworks ◽  
Gate Opening ◽  
Metal Organic ◽  
Functionalized Ligands ◽  
Bold Type

Two pcu type Cu-MOFs based on urea-functionalized ligands have been synthesized by a pillared-layer strategy. Compound 1 shows good adsorption and separation behaviors of CO2, C2H6, and C3H8 over CH4, compound 2 exhibits a gate-opening behavior for N2 adsorption.

scholarly journals Identifying the Role of Terahertz Vibrations in Metal-Organic Frameworks: From Gate-Opening Phenomenon to Shear-Driven Structural Destabilization

2014 ◽  
Vol 113 (21) ◽  
Author(s):  
Matthew R. Ryder ◽  
Bartolomeo Civalleri ◽  
Thomas D. Bennett ◽  
Sebastian Henke ◽  
Svemir Rudić ◽  
...  
Keyword(s):  
Metal Organic Frameworks ◽  
Gate Opening ◽  
Metal Organic

Engineering Isoreticular 2D Metal–Organic Frameworks with Inherent Structural Flexibility

2017 ◽  
Vol 70 (5) ◽  
pp. 566 ◽  
Author(s):  
Alexandre Burgun ◽  
Witold M. Bloch ◽  
Christian J. Doonan ◽  
Christopher J. Sumby
Keyword(s):  
Metal Organic Frameworks ◽  
Mixed Valence ◽  
Chemical Properties ◽  
Fine Tuning ◽  
Gate Opening ◽  
Sterically Demanding ◽  
Metal Organic ◽  
Structure Metrics ◽  
Physical And Chemical ◽  
And Chemical Properties

The chemical mutability of metal–organic frameworks (MOFs) is an advantageous feature that allows fine-tuning of their physical and chemical properties. Herein, we report the successful isoreticulation of a MOF with an outstanding gas selectivity for CO2 versus N2: [Cu(L1)(H2O)]·xS (CuL1), where H2L1 = bis(4-(4-carboxyphenyl)-1H-pyrazolyl)methane) and S = solvate. By modifying the steric bulk and length of the original ligand, we synthesised three new MOFs with 2D networks isoreticular to CuL1, namely [Cu(L1Me)(H2O)]·xS (CuL1Me), [Cu(L2)(H2O)]·xS (CuL2), and [Cu(L2Me)(H2O)]·xS (CuL2Me) (where H2L1Me = bis(4-(4-carboxyphenyl)-3,5-dimethyl-1H-pyrazolyl)methane, H2L2 = bis(4-(4-carboxyphenyl)-(ethyne-2,1-yl)-1H-pyrazolyl)methane, and H2L2Me = bis(4-(4-carboxyphenyl)-(ethyne-2,1-yl)-3,5-dimethyl-1H-pyrazolyl)methane). Depending on the steric hindrance and structure metrics of the organic links, staggered and eclipsed arrangements of 2D 44 net layers were obtained. The anisotropy of the pore dimensions is proportional to the linker length (L2 and L2Me), which when increased, renders these materials non-porous. However, the more sterically demanding ligand L1Me gives a material that shows gate-opening behaviour in response to a CO2 absorbate. The synthesis and structure of an unexpected mixed-valence CuII/CuI 3D MOF, Cu3[Cu(L2Me)2]2(H2O)4]·xS (Cu5(L2Me)4), containing an unusual trimeric CuII node are also reported.

Dynamic metal–organic frameworks for the separation of hydrogen isotopes

2020 ◽  
Vol 49 (46) ◽  
pp. 16617-16622
Author(s):  
Zhanfeng Ju ◽  
El-Sayed M. El-Sayed ◽  
Daqiang Yuan
Keyword(s):  
Structural Transformation ◽  
Hydrogen Isotope ◽  
Isotope Separation ◽  
Metal Organic Frameworks ◽  
Hydrogen Isotopes ◽  
Gate Opening ◽  
Metal Organic ◽  
Reversible Structural Transformation ◽  
Or Gate

Reversible structural transformation along with breathing effect or gate-opening phenomena in some dynamic MOFs provide opportunity to operate or to enhance kinetic quantum sieving (KQS) for hydrogen isotope separation.

Gate-Opening Mechanism of Hydrophilic–Hydrophobic Metal–Organic Frameworks: Molecular Simulations and Quasi-Equilibrated Desorption

2018 ◽  
Vol 30 (15) ◽  
pp. 5116-5127 ◽  
Author(s):  
Andrzej Sławek ◽  
José Manuel Vicent-Luna ◽  
Bartosz Marszałek ◽  
Barbara Gil ◽  
Russell E. Morris ◽  
...  
Keyword(s):  
Metal Organic Frameworks ◽  
Molecular Simulations ◽  
Gate Opening ◽  
Metal Organic

Flexible Metal-Organic Frameworks with Discriminatory Gate-Opening Effect for the Separation of Acetylene from Ethylene/Acetylene Mixtures

2016 ◽  
Vol 2016 (27) ◽  
pp. 4457-4462 ◽  
Author(s):  
Libo Li ◽  
Rajamani Krishna ◽  
Yong Wang ◽  
Xiaoqing Wang ◽  
Jiangfeng Yang ◽  
...  
Keyword(s):  
Metal Organic Frameworks ◽  
Gate Opening ◽  
Metal Organic ◽  
Flexible Metal
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