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.

Large-scale evaluation of cascaded adsorption heat pumps based on metal/covalent–organic frameworks

2019 ◽  
Vol 7 (43) ◽  
pp. 25010-25019 ◽  
Author(s):  
Wei Li ◽  
Xiaoxiao Xia ◽  
Song Li
Keyword(s):  
High Throughput ◽  
Large Scale ◽  
Metal Organic Frameworks ◽  
Heat Pumps ◽  
Adsorption Heat ◽  
Covalent Organic Frameworks ◽  
Scale Evaluation ◽  
Computational Screening ◽  
Metal Organic

High-throughput computational screening of millions of cascaded adsorption heat pumps based on metal–organic frameworks and covalent–organic frameworks.

High-throughput computational screening of metal–organic frameworks

2014 ◽  
Vol 43 (16) ◽  
pp. 5735-5749 ◽  
Author(s):  
Yamil J. Colón ◽  
Randall Q. Snurr
Keyword(s):  
High Throughput ◽  
Metal Organic Frameworks ◽  
Structure Property ◽  
Performance Limits ◽  
Structure Property Relationships ◽  
Computational Screening ◽  
Metal Organic ◽  
And Performance

High-throughput computational screening of MOFs allows identification of promising candidates, new structure–property relationships, and performance limits.

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.

The Microscopic Structure–Property Relationship of Metal–Organic Polyhedron Nanocomposites

2019 ◽  
Vol 58 (48) ◽  
pp. 17412-17417 ◽  
Author(s):  
Mingxin Zhang ◽  
Yuyan Lai ◽  
Mu Li ◽  
Tao Hong ◽  
Weiyu Wang ◽  
...  
Keyword(s):  
Microscopic Structure ◽  
Structure Property ◽  
Property Relationship ◽  
Structure Property Relationship ◽  
Metal Organic ◽  
Relationship Of

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 High-Throughput Screening of Metal–organic Frameworks for Macroscale Heteroepitaxial Alignment

2018 ◽  
Author(s):  
Andrew Tarzia ◽  
Masahide Takahashi ◽  
Paolo Falcaro ◽  
Aaron Thornton ◽  
Christian Doonan ◽  
...  
Keyword(s):  
High Throughput ◽  
High Throughput Screening ◽  
Defect Formation ◽  
Metal Organic Frameworks ◽  
Rectangular Lattice ◽  
Copper Hydroxide ◽  
Computational Screening ◽  
Screening Algorithm ◽  
Wide Range ◽  
Metal Organic

The ability to align porous metal–organic frameworks (MOFs) on substrate surfaces on a macroscopic scale is a vital step towards integrating MOFs into functional devices. But macroscale surface alignment of MOF crystals has only been demonstrated in a few cases. To accelerate the materials discovery process, we have developed a high-throughput computational screening algorithm to identify MOFs that are likely to undergo macroscale aligned heterepitaxial growth on a substrate. Screening of thousands of MOF structures by this process can be achieved in a few days on a desktop workstation. The algorithm filters MOFs based on surface chemical compatibility, lattice matching with the substrate, and interfacial bonding. Our method uses a simple new computationally efficient measure of the interfacial energy that considers both bond and defect formation at the interface. Furthermore, we show that this novel descriptor is a better predictor of aligned heteroepitaxial growth than other established interface descriptors, by testing our screening algorithm on a sample set of copper MOFs that have been grown heteroepitaxially on a copper hydroxide surface. Application of the screening process to several MOF databases reveals that the top candidates for aligned growth on copper hydroxide comprise mostly MOFs with rectangular lattice symmetry in the plane of the substrate. This result indicates a substrate-directing effect that could be exploited in targeted synthetic strategies. We also identify that MOFs likely to form aligned heterostructures have broad distributions of in-plane pore sizes and anisotropies. Accordingly, this suggests that aligned MOF thin films with a wide range of properties may be experimentally accessible.

scholarly journals High-Throughput Screening of Metal–organic Frameworks for Macroscale Heteroepitaxial Alignment

2018 ◽  
Author(s):  
Andrew Tarzia ◽  
Masahide Takahashi ◽  
Paolo Falcaro ◽  
Aaron Thornton ◽  
Christian Doonan ◽  
...  
Keyword(s):  
High Throughput ◽  
High Throughput Screening ◽  
Defect Formation ◽  
Metal Organic Frameworks ◽  
Rectangular Lattice ◽  
Copper Hydroxide ◽  
Computational Screening ◽  
Screening Algorithm ◽  
Wide Range ◽  
Metal Organic

The ability to align porous metal–organic frameworks (MOFs) on substrate surfaces on a macroscopic scale is a vital step towards integrating MOFs into functional devices. But macroscale surface alignment of MOF crystals has only been demonstrated in a few cases. To accelerate the materials discovery process, we have developed a high-throughput computational screening algorithm to identify MOFs that are likely to undergo macroscale aligned heterepitaxial growth on a substrate. Screening of thousands of MOF structures by this process can be achieved in a few days on a desktop workstation. The algorithm filters MOFs based on surface chemical compatibility, lattice matching with the substrate, and interfacial bonding. Our method uses a simple new computationally efficient measure of the interfacial energy that considers both bond and defect formation at the interface. Furthermore, we show that this novel descriptor is a better predictor of aligned heteroepitaxial growth than other established interface descriptors, by testing our screening algorithm on a sample set of copper MOFs that have been grown heteroepitaxially on a copper hydroxide surface. Application of the screening process to several MOF databases reveals that the top candidates for aligned growth on copper hydroxide comprise mostly MOFs with rectangular lattice symmetry in the plane of the substrate. This result indicates a substrate-directing effect that could be exploited in targeted synthetic strategies. We also identify that MOFs likely to form aligned heterostructures have broad distributions of in-plane pore sizes and anisotropies. Accordingly, this suggests that aligned MOF thin films with a wide range of properties may be experimentally accessible.

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