Molecular Building Block-Based Electronic Charges for High-Throughput Screening of Metal–Organic Frameworks for Adsorption Applications

2017 ◽  
Vol 14 (1) ◽  
pp. 365-376 ◽  
Author(s):  
Edwin Argueta ◽  
Jeena Shaji ◽  
Arun Gopalan ◽  
Peilin Liao ◽  
Randall Q. Snurr ◽  
...  
Keyword(s):  
High Throughput ◽  
Building Block ◽  
High Throughput Screening ◽  
Metal Organic Frameworks ◽  
Molecular Building Block ◽  
Metal Organic ◽  
Block Based

Recent progress in the design and synthesis of zeolite-like metal–organic frameworks (ZMOFs)

2021 ◽  
Author(s):  
Xinyao Liu ◽  
Yunling Liu
Keyword(s):  
Building Block ◽  
High Stability ◽  
Recent Progress ◽  
Metal Organic Frameworks ◽  
Excellent Performance ◽  
Design And Synthesis ◽  
Molecular Building Block ◽  
Secondary Building Units ◽  
Metal Organic

ZMOFs are a subset of MOFs that exhibit zeolite-like topologies. Using molecular building block strategy, many ZMOFs with high stability and excellent performance can be rationally designed and synthesized using different secondary building units.

Incorporation of an intact dimeric Zr12 oxo cluster from a molecular precursor in a new zirconium metal–organic framework

2018 ◽  
Vol 54 (22) ◽  
pp. 2735-2738 ◽  
Author(s):  
Andrey A. Bezrukov ◽  
Karl W. Törnroos ◽  
Erwan Le Roux ◽  
Pascal D. C. Dietzel
Keyword(s):  
Building Block ◽  
Metal Organic Framework ◽  
Metal Organic Frameworks ◽  
Molecular Building Block ◽  
Molecular Precursor ◽  
Metal Organic ◽  
Zirconium Metal ◽  
Organic Framework

A dimeric Zr12 oxo cluster was used as new molecular building block in construction of metal–organic frameworks utilizing the precursor approach.

scholarly journals High-throughput screening of metal – Organic frameworks for CO2 and CH4 separation in the presence of water

2021 ◽  
Vol 403 ◽  
pp. 126392 ◽  
Author(s):  
Justyna Rogacka ◽  
Agnieszka Seremak ◽  
Azahara Luna-Triguero ◽  
Filip Formalik ◽  
Ismael Matito-Martos ◽  
...  
Keyword(s):  
High Throughput ◽  
High Throughput Screening ◽  
Metal Organic Frameworks ◽  
Metal Organic

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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