Quantitative Structure-Uptake Relationship of Metal-Organic Frameworks as Hydrogen Storage Material

2006 ◽  
Vol 927 ◽  
Author(s):  
Daejin Kim ◽  
Tae Bum Lee ◽  
Seung-Hoon Choi ◽  
Sang Beom Choi ◽  
Jihye Yoon ◽  
...  
Keyword(s):  
Hydrogen Molecule ◽  
Hydrogen Adsorption ◽  
Metal Organic Frameworks ◽  
Hydrogen Uptake ◽  
Quantitative Structure ◽  
Structure Property ◽  
Structure Of Metal ◽  
Metal Organic ◽  
Adsorption Amount ◽  
Relationship Of

ABSTRACTWe reported the relationship between the structure of metal-organic frameworks (MOFs) and the capability of hydrogen uptake. The QSPR (quantitative structure-property relationship) method was used to find out the factor which affects the adsorption amount of hydrogen molecule on the MOFs. The derivatives which were substituted by functionalized aromatic rings showed the effect of polarization within the identical topology of the frame and similar lattice constants. And the typical series of MOFs with different topology of the frames were investigated to examine the influence of topological change. For the consideration of saturation of hydrogen adsorption amounts, the result of fitting the adsorption curve with Langmuir-Freundlich equation was used to the QSPR approach additionally. We found out that the polar surface area plays a key role on the adsorption amount of hydrogen molecule into the MOFs and the specific value of electrostatic potential surface was calculated to indicate the interaction between hydrogen molecule and MOF.

scholarly journals Electrically Enhanced Hydrogen Adsorption in Metal-Organic Frameworks

2019 ◽  
Author(s):  
Liviu Zarbo ◽  
Marius Oancea ◽  
Emmanuel Klontzas ◽  
Emmanuel Tylianakis ◽  
Ioana G. Grosu ◽  
...  
Keyword(s):  
Electric Field ◽  
Hydrogen Storage ◽  
Applied Electric Field ◽  
Hydrogen Adsorption ◽  
Metal Organic Frameworks ◽  
Hydrogen Uptake ◽  
Multiscale Approach ◽  
Hydrogen Storage Materials ◽  
Metal Organic ◽  
Electrically Enhanced

<p>Using a multiscale approach, we show that applied electric field does not affect significantly the hydrogen uptake of weakly polarizable metal-organic frameworks (MOFs). Nonetheless, we show that, for large MOF polarizabilities, the hydrogen uptake can double in applied electric field. We propose searching for a novel class of hydrogen storage materials, that of highly polarizable porous MOFs. Hydrogen uptake in such materials would be controlled by electric field, a much easier to adjust parameter than pressure or temperature.</p>

scholarly journals Factors Affecting Hydrogen Adsorption in Metal–Organic Frameworks: A Short Review

Nanomaterials ◽  
2021 ◽  
Vol 11 (7) ◽  
pp. 1638
Author(s):  
Vladimír Zeleňák ◽  
Ivan Saldan
Keyword(s):  
Hydrogen Storage ◽  
Hydrogen Adsorption ◽  
Metal Organic Frameworks ◽  
Hydrogen Uptake ◽  
Short Review ◽  
High Rate ◽  
New Approach ◽  
Factors Affecting ◽  
Metal Organic ◽  
Near Future

Metal–organic frameworks (MOFs) have significant potential for hydrogen storage. The main benefit of MOFs is their reversible and high-rate hydrogen adsorption process, whereas their biggest disadvantage is related to their operation at very low temperatures. In this study, we describe selected examples of MOF structures studied for hydrogen adsorption and different factors affecting hydrogen adsorption in MOFs. Approaches to improving hydrogen uptake are reviewed, including surface area and pore volume, in addition to the value of isosteric enthalpy of hydrogen adsorption. Nanoconfinement of metal hydrides inside MOFs is proposed as a new approach to hydrogen storage. Conclusions regarding MOFs with incorporated metal nanoparticles, which may be used as nanoscaffolds and/or H2 sorbents, are summarized as prospects for the near future.

scholarly journals Screening of metal–organic frameworks for water adsorption heat transformation using structure–property relationships

RSC Advances ◽  
2020 ◽  
Vol 10 (57) ◽  
pp. 34621-34631
Author(s):  
Min Xu ◽  
Zhangli Liu ◽  
Xiulan Huai ◽  
Lanting Lou ◽  
Jiangfeng Guo
Keyword(s):  
Water Adsorption ◽  
Metal Organic Frameworks ◽  
Quantitative Structure ◽  
Structure Property ◽  
Adsorption Performance ◽  
Structure Property Relationships ◽  
Structure Property Relationship ◽  
Physicochemical Features ◽  
Metal Organic ◽  
Heat Transformation

Quantitative structure–property relationship models that correlate the water adsorption performance of MOFs to their physicochemical features have been established.

Structure–property relationship of metal–organic frameworks for alcohol-based adsorption-driven heat pumps via high-throughput computational screening

2019 ◽  
Vol 7 (13) ◽  
pp. 7470-7479 ◽  
Author(s):  
Wei Li ◽  
Xiaoxiao Xia ◽  
Meng Cao ◽  
Song Li
Keyword(s):  
High Throughput ◽  
Metal Organic Frameworks ◽  
Heat Pumps ◽  
Structure Property ◽  
P Adsorption ◽  
Adsorption Performance ◽  
Computational Screening ◽  
Structure Property Relationship ◽  
Metal Organic ◽  
Relationship Of

Adsorption-driven heat pumps (AHPs) based on metal–organic frameworks (MOFs) have been garnering rapidly growing research interests due to their outstanding adsorption performance.

scholarly journals Quantitative Structure–Property Relationships from Experiments for CH4 Storage and Delivery by Metal–Organic Frameworks

Crystals ◽  
2020 ◽  
Vol 10 (8) ◽  
pp. 700
Author(s):  
Eyas Mahmoud
Keyword(s):  
Experimental Data ◽  
Pore Volume ◽  
Storage Capacity ◽  
Metal Organic Frameworks ◽  
Quantitative Structure ◽  
Structure Property ◽  
Structure Property Relationships ◽  
Quantitative Structure Property Relationships ◽  
Metal Organic ◽  
Ch4 Storage

Quantitative structure–property relationships (QSPRs) can be applied to metal–organic frameworks (MOFs) to allow for reasonable estimates to be made of the CH4 storage performance. QSPRs are available for CH4 storage of MOFs, but these were obtained from Grand Canonical Monte Carlo (GCMC) simulations which have come under scrutiny and of which the accuracy has been questioned. Here, QSPRs were developed from experimental data and insights are provided on how to improve storage and deliverable CH4 storage capacity based on material properties. Physical properties of MOFs, such as density, pore volume, and largest cavity diameter (LCD), and their significance for CH4 storage capacity were assessed. One relationship that was found is that CH4 gravimetric storage capacity is directly proportional to Brunauer–Emmett–Teller (BET) surface area (r2 > 90%). The QSPRs demonstrated the effect of van der Waals forces involved in CH4 adsorption. An assessment was made of the accuracy of QSPRs made by GCMC as compared to QSPRs derived from experimental data. Guidelines are provided for optimal design of MOFs, including density and pore volume. With the recent achievement of the gravimetric 2012 DOE CH4 storage target, the QSPRs presented here may allow for the prediction of structural descriptors for CH4 storage capacity and delivery.

scholarly journals Electrically Enhanced Hydrogen Adsorption in Metal-Organic Frameworks

2019 ◽  
Author(s):  
Liviu Zarbo ◽  
Marius Oancea ◽  
Emmanuel Klontzas ◽  
Emmanuel Tylianakis ◽  
Ioana G. Grosu ◽  
...  
Keyword(s):  
Electric Field ◽  
Hydrogen Storage ◽  
Applied Electric Field ◽  
Hydrogen Adsorption ◽  
Metal Organic Frameworks ◽  
Hydrogen Uptake ◽  
Multiscale Approach ◽  
Hydrogen Storage Materials ◽  
Metal Organic ◽  
Electrically Enhanced

<p>Using a multiscale approach, we show that applied electric field does not affect significantly the hydrogen uptake of weakly polarizable metal-organic frameworks (MOFs). Nonetheless, we show that, for large MOF polarizabilities, the hydrogen uptake can double in applied electric field. We propose searching for a novel class of hydrogen storage materials, that of highly polarizable porous MOFs. Hydrogen uptake in such materials would be controlled by electric field, a much easier to adjust parameter than pressure or temperature.</p>

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