Evaluation of Force Field Performance for High-Throughput Screening of Gas Uptake in Metal–Organic Frameworks

2015 ◽  
Vol 119 (6) ◽  
pp. 3143-3152 ◽  
Author(s):  
Jesse G. McDaniel ◽  
Song Li ◽  
Emmanouil Tylianakis ◽  
Randall Q. Snurr ◽  
J. R. Schmidt
Keyword(s):  
Force Field ◽  
High Throughput ◽  
High Throughput Screening ◽  
Metal Organic Frameworks ◽  
Field Performance ◽  
Gas Uptake ◽  
Metal Organic

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.

Nitrogen-free TMS4-centers in metal–organic frameworks for ammonia synthesis

2020 ◽  
Vol 8 (38) ◽  
pp. 20047-20053 ◽  
Author(s):  
Xingshuai Lv ◽  
Wei Wei ◽  
Hao Wang ◽  
Fengping Li ◽  
Baibiao Huang ◽  
...  
Keyword(s):  
High Throughput ◽  
First Principles ◽  
High Throughput Screening ◽  
Ammonia Synthesis ◽  
Metal Organic Frameworks ◽  
Active Centers ◽  
Performance Properties ◽  
Metal Organic

MOFs for N2 reduction: performing first-principles high-throughput screening on a series of 2D TM–BHT, we could show that a subtle synergism between TMS4 active centers and the ligands is a prerequisite for a high NRR performance, properties which Mo–BHT seems to fulfill.

scholarly journals Computation-Ready, Experimental Metal–Organic Frameworks: A Tool To Enable High-Throughput Screening of Nanoporous Crystals

2014 ◽  
Vol 26 (21) ◽  
pp. 6185-6192 ◽  
Author(s):  
Yongchul G. Chung ◽  
Jeffrey Camp ◽  
Maciej Haranczyk ◽  
Benjamin J. Sikora ◽  
Wojciech Bury ◽  
...  
Keyword(s):  
High Throughput ◽  
High Throughput Screening ◽  
Metal Organic Frameworks ◽  
Metal Organic
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