High performance gas adsorption and separation of natural gas in two microporous metal–organic frameworks with ternary building units

2014 ◽  
Vol 50 (63) ◽  
pp. 8648-8650 ◽  
Author(s):  
Dongmei Wang ◽  
Tingting Zhao ◽  
Yu Cao ◽  
Shuo Yao ◽  
Guanghua Li ◽  
...  
Keyword(s):  
Natural Gas ◽  
High Performance ◽  
Gas Adsorption ◽  
Metal Organic Frameworks ◽  
High Adsorption ◽  
Adsorption Selectivity ◽  
Metal Organic

Two MMOFs were assembled by the ternary SBU strategy and exhibited high adsorption selectivity for CO2, C2H6 and C3H8 over CH4.

scholarly journals Gas Adsorption Selectivity in Topologically Disordered Metal–Organic Frameworks

2021 ◽  
Author(s):  
Adam Sapnik ◽  
Christopher W. Ashling ◽  
Lauren K. Macreadie ◽  
Seok J. Lee ◽  
Tim Johnson ◽  
...  
Keyword(s):  
Gas Adsorption ◽  
Metal Organic Frameworks ◽  
Interaction Strength ◽  
Functional Materials ◽  
Adsorption Selectivity ◽  
Guest Molecules ◽  
Sorption Behaviour ◽  
Ideal Adsorbed Solution Theory ◽  
Industrial Gases ◽  
Metal Organic

<div><p>Disordered metal–organic frameworks are emerging as an attractive class of functional materials, however their applications in gas storage and separation have yet to be fully explored. Here, we investigate gas adsorption in the topologically disordered Fe-BTC framework and its crystalline counterpart, MIL‑100. Despite their similar chemistry and local structure, they exhibit very different sorption behaviour towards a range of industrial gases, noble gases and hydrocarbons. Virial analysis reveals that Fe-BTC has enhanced interaction strength with guest molecules compared to MIL‑100. Most notably, we observe striking discrimination between the adsorption of C<sub>3</sub>H<sub>6</sub> and C<sub>3</sub>H<sub>8</sub> in Fe‑BTC, with over a twofold increase in the amount of C<sub>3</sub>H<sub>6</sub> being adsorbed than C<sub>3</sub>H<sub>8</sub>. Thermodynamic selectivity towards a range of industrially relevant binary mixtures is probed using ideal adsorbed solution theory (IAST). Together, this suggests the disordered material may possess powerful separation capabilities that are rare even amongst crystalline frameworks.</p></div>

Two tetranuclear Cd-based metal–organic frameworks for sensitive sensing of TNP/Fe3+ in aqueous media and gas adsorption

CrystEngComm ◽  
2020 ◽  
Vol 22 (41) ◽  
pp. 6927-6934
Author(s):  
Ruihong Guo ◽  
Lingling Gao ◽  
Jinxia Liang ◽  
Zhikai Zhang ◽  
Jie Zhang ◽  
...  
Keyword(s):  
Gas Adsorption ◽  
Metal Organic Frameworks ◽  
Aqueous Media ◽  
Soil Samples ◽  
Mixed Ligand ◽  
Adsorption Selectivity ◽  
Metal Organic

Two Cd-MOFs were solvothermally synthesized by mixed-ligand strategy. 1 has the largest adsorption selectivity for CO2. Furthermore, 1 and 2 present sensitive sensing for TNP/Fe3+ in water or soil samples.

Two stable 3D porous metal–organic frameworks with high performance for gas adsorption and separation

2015 ◽  
Vol 3 (32) ◽  
pp. 16627-16632 ◽  
Author(s):  
Shuo Yao ◽  
Dongmei Wang ◽  
Yu Cao ◽  
Guanghua Li ◽  
Qisheng Huo ◽  
...  
Keyword(s):  
Carboxylic Acid ◽  
High Performance ◽  
Gas Adsorption ◽  
Metal Organic Frameworks ◽  
Porous Metal ◽  
Metal Organic

Two porous MOFs, [NO3][In3OL3]·4DMF·3H2O (JLU-Liu18) and [CdL]·0.5DMF (JLU-Liu19), H2L = pyridine-3,5-bis(phenyl-4-carboxylic acid), have been solvothermally synthesized and structurally characterized.

scholarly journals Gas Adsorption Selectivity in Topologically Disordered Metal–Organic Frameworks

2021 ◽  
Author(s):  
Adam Sapnik ◽  
Christopher W. Ashling ◽  
Lauren K. Macreadie ◽  
Seok J. Lee ◽  
Tim Johnson ◽  
...  
Keyword(s):  
Gas Adsorption ◽  
Metal Organic Frameworks ◽  
Interaction Strength ◽  
Functional Materials ◽  
Adsorption Selectivity ◽  
Guest Molecules ◽  
Sorption Behaviour ◽  
Ideal Adsorbed Solution Theory ◽  
Industrial Gases ◽  
Metal Organic

<div><p>Disordered metal–organic frameworks are emerging as an attractive class of functional materials, however their applications in gas storage and separation have yet to be fully explored. Here, we investigate gas adsorption in the topologically disordered Fe-BTC framework and its crystalline counterpart, MIL‑100. Despite their similar chemistry and local structure, they exhibit very different sorption behaviour towards a range of industrial gases, noble gases and hydrocarbons. Virial analysis reveals that Fe-BTC has enhanced interaction strength with guest molecules compared to MIL‑100. Most notably, we observe striking discrimination between the adsorption of C<sub>3</sub>H<sub>6</sub> and C<sub>3</sub>H<sub>8</sub> in Fe‑BTC, with over a twofold increase in the amount of C<sub>3</sub>H<sub>6</sub> being adsorbed than C<sub>3</sub>H<sub>8</sub>. Thermodynamic selectivity towards a range of industrially relevant binary mixtures is probed using ideal adsorbed solution theory (IAST). Together, this suggests the disordered material may possess powerful separation capabilities that are rare even amongst crystalline frameworks.</p></div>

Li-modified metal–organic frameworks for CO2/CH4separation: a route to achieving high adsorption selectivity

2010 ◽  
Vol 20 (4) ◽  
pp. 706-714 ◽  
Author(s):  
Qing Xu ◽  
Dahuan Liu ◽  
Qingyuan Yang ◽  
Chongli Zhong ◽  
Jianguo Mi
Keyword(s):  
Metal Organic Frameworks ◽  
High Adsorption ◽  
Adsorption Selectivity ◽  
Metal Organic

Message Passing Neural Networks for Partial Charge Assignment to Metal-Organic Frameworks

2020 ◽  
Author(s):  
Ali Raza ◽  
Arni Sturluson ◽  
Cory Simon ◽  
Xiaoli Fern
Keyword(s):  
Electronic Structure ◽  
Message Passing ◽  
Gas Adsorption ◽  
Metal Organic Frameworks ◽  
Computational Cost ◽  
Electronic Structure Calculations ◽  
High Fidelity ◽  
Partial Charges ◽  
Metal Organic ◽  
Structure Calculations

Virtual screenings can accelerate and reduce the cost of discovering metal-organic frameworks (MOFs) for their applications in gas storage, separation, and sensing. In molecular simulations of gas adsorption/diffusion in MOFs, the adsorbate-MOF electrostatic interaction is typically modeled by placing partial point charges on the atoms of the MOF. For the virtual screening of large libraries of MOFs, it is critical to develop computationally inexpensive methods to assign atomic partial charges to MOFs that accurately reproduce the electrostatic potential in their pores. Herein, we design and train a message passing neural network (MPNN) to predict the atomic partial charges on MOFs under a charge neutral constraint. A set of ca. 2,250 MOFs labeled with high-fidelity partial charges, derived from periodic electronic structure calculations, serves as training examples. In an end-to-end manner, from charge-labeled crystal graphs representing MOFs, our MPNN machine-learns features of the local bonding environments of the atoms and learns to predict partial atomic charges from these features. Our trained MPNN assigns high-fidelity partial point charges to MOFs with orders of magnitude lower computational cost than electronic structure calculations. To enhance the accuracy of virtual screenings of large libraries of MOFs for their adsorption-based applications, we make our trained MPNN model and MPNN-charge-assigned computation-ready, experimental MOF structures publicly available.<br>

Sign in / Sign up

Export Citation Format

Share Document