scholarly journals Gas adsorption in the topologically disordered Fe-BTC framework

2021 ◽  
Author(s):  
Adam Sapnik ◽  
Christopher W. Ashling ◽  
Lauren Macreadie ◽  
Seok J. Lee ◽  
Timothy Johnson ◽  
...  
Keyword(s):  
Gas Adsorption ◽  
Metal Organic Frameworks ◽  
Functional Materials ◽  
Gas Storage ◽  
Metal Organic

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...

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>

scholarly journals The Role of Molecular Modeling & Simulation in the Discovery and Deployment of Metal-Organic Frameworks for Gas Storage and Separation

2019 ◽  
Author(s):  
Arni Sturluson ◽  
Melanie T. Huynh ◽  
Alec Kaija ◽  
Caleb Laird ◽  
Sunghyun Yoon ◽  
...  
Keyword(s):  
Gas Adsorption ◽  
Metal Organic Frameworks ◽  
Gas Storage ◽  
Chemical Warfare Agent ◽  
Nanoporous Materials ◽  
Oxygen Storage ◽  
Metal Organic ◽  
Computational Materials ◽  
Computational Discovery

Metal-organic frameworks (MOFs) are highly tunable, extended-network, crystalline, nanoporous materials with applications in gas storage, separations, and sensing. We review how molecular models and simulations of gas adsorption in MOFs have lucidly impacted the discovery of performant MOFs for methane, hydrogen, and oxygen storage, xenon, carbon dioxide, and chemical warfare agent capture, and xylene enrichment. Particularly, we highlight how large, open databases of MOF crystal structures, post-processed for molecular simulations, are a platform for computational materials discovery. We pontificate how to orient research efforts to routinize the computational discovery of MOFs for adsorption-based engineering applications.

scholarly journals Predicting the Features of Methane Adsorption in Large Pore Metal-Organic Frameworks for Energy Storage

Nanomaterials ◽  
2018 ◽  
Vol 8 (10) ◽  
pp. 818 ◽  
Author(s):  
George Manos ◽  
Lawrence Dunne
Keyword(s):  
Gas Adsorption ◽  
Metal Organic Frameworks ◽  
Gas Storage ◽  
Methane Adsorption ◽  
Energy Applications ◽  
Adsorbed Gas ◽  
Theoretical Approaches ◽  
Large Pore ◽  
Metal Organic ◽  
Computer Simulation Studies

Currently, metal-organic frameworks (MOFs) are receiving significant attention as part of an international push to use their special properties in an extensive variety of energy applications. In particular, MOFs have exceptional potential for gas storage especially for methane and hydrogen for automobiles. However, using theoretical approaches to investigate this important problem presents various difficulties. Here we present the outcomes of a basic theoretical investigation into methane adsorption in large pore MOFs with the aim of capturing the unique features of this phenomenon. We have developed a pseudo one-dimensional statistical mechanical theory of adsorption of gas in a MOF with both narrow and large pores, which is solved exactly using a transfer matrix technique in the Osmotic Ensemble (OE). The theory effectively describes the distinctive features of adsorption of gas isotherms in MOFs. The characteristic forms of adsorption isotherms in MOFs reflect changes in structure caused by adsorption of gas and compressive stress. Of extraordinary importance for gas storage for energy applications, we find two regimes of Negative gas adsorption (NGA) where gas pressure causes the MOF to transform from the large pore to the narrow pore structure. These transformations can be induced by mechanical compression and conceivably used in an engine to discharge adsorbed gas from the MOF. The elements which govern NGA in MOFs with large pores are identified. Our study may help guide the difficult program of work for computer simulation studies of gas storage in MOFs with large pores.

scholarly journals The Role of Molecular Modeling & Simulation in the Discovery and Deployment of Metal-Organic Frameworks for Gas Storage and Separation

2019 ◽  
Author(s):  
Arni Sturluson ◽  
Melanie T. Huynh ◽  
Alec Kaija ◽  
Caleb Laird ◽  
Sunghyun Yoon ◽  
...  
Keyword(s):  
Gas Adsorption ◽  
Metal Organic Frameworks ◽  
Gas Storage ◽  
Chemical Warfare Agent ◽  
Nanoporous Materials ◽  
Oxygen Storage ◽  
Metal Organic ◽  
Computational Materials ◽  
Computational Discovery

Metal-organic frameworks (MOFs) are highly tunable, extended-network, crystalline, nanoporous materials with applications in gas storage, separations, and sensing. We review how molecular models and simulations of gas adsorption in MOFs have informed the discovery of performant MOFs for methane, hydrogen, and oxygen storage, xenon, carbon dioxide, and chemical warfare agent capture, and xylene enrichment. Particularly, we highlight how large, open databases of MOF crystal structures, post-processed to enable molecular simulations, are a platform for computational materials discovery. We discuss how to orient research efforts to routinize the computational discovery of MOFs for adsorption-based engineering applications.

Energy-related applications of functional porous metal–organic frameworks

2010 ◽  
Vol 83 (1) ◽  
pp. 167-188 ◽  
Author(s):  
Shengqian Ma ◽  
Le Meng
Keyword(s):  
Fuel Cells ◽  
Gas Separation ◽  
Metal Organic Frameworks ◽  
Porous Metal ◽  
Functional Materials ◽  
Gas Storage ◽  
Current Status ◽  
The Past ◽  
Metal Organic ◽  
New Type

As a new type of functional materials, porous metal–organic frameworks (MOFs) have experienced tremendous development in the past decade. Their amenability to design, together with the functionalizable nanospace inside their frameworks, has afforded them great potential for various applications. In this review, we provide a brief summary of the current status of porous MOFs in energy-related applications, mainly, energy gas storage, CO2 capture, gas separation, catalysis, and fuel cells.

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>

scholarly journals Gas adsorption applications of porous metal–organic frameworks

2009 ◽  
Vol 81 (12) ◽  
pp. 2235-2251 ◽  
Author(s):  
Shengqian Ma
Keyword(s):  
Hydrogen Storage ◽  
Recent Progress ◽  
Gas Adsorption ◽  
Metal Organic Frameworks ◽  
Porous Metal ◽  
Functional Materials ◽  
Research Field ◽  
Methane Storage ◽  
Metal Organic ◽  
New Type

Porous metal–organic frameworks (MOFs) represent a new type of functional materials and have recently become a hot research field due to their great potential in various applications. In this review, recent progress of gas adsorption applications of porous MOFs, mainly including hydrogen storage, methane storage, and selective gas adsorption will be briefly summarized.

scholarly journals The Role of Molecular Modeling & Simulation in the Discovery and Deployment of Metal-Organic Frameworks for Gas Storage and Separation

2019 ◽  
Author(s):  
Arni Sturluson ◽  
Melanie T. Huynh ◽  
Alec Kaija ◽  
Caleb Laird ◽  
Sunghyun Yoon ◽  
...  
Keyword(s):  
Gas Adsorption ◽  
Metal Organic Frameworks ◽  
Gas Storage ◽  
Chemical Warfare Agent ◽  
Nanoporous Materials ◽  
Oxygen Storage ◽  
Metal Organic ◽  
Computational Materials ◽  
Computational Discovery

Metal-organic frameworks (MOFs) are highly tunable, extended-network, crystalline, nanoporous materials with applications in gas storage, separations, and sensing. We review how molecular models and simulations of gas adsorption in MOFs have informed the discovery of performant MOFs for methane, hydrogen, and oxygen storage, xenon, carbon dioxide, and chemical warfare agent capture, and xylene enrichment. Particularly, we highlight how large, open databases of MOF crystal structures, post-processed to enable molecular simulations, are a platform for computational materials discovery. We discuss how to orient research efforts to routinize the computational discovery of MOFs for adsorption-based engineering applications.

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