Split-Charge Equilibration Parameters for Generating Rapid Partial Atomic Charges in Metal–Organic Frameworks and Porous Polymer Networks for High-Throughput Screening

2017 ◽  
Vol 121 (1) ◽  
pp. 903-910 ◽  
Author(s):  
Sean P. Collins ◽  
Tom K. Woo
Keyword(s):  
High Throughput ◽  
High Throughput Screening ◽  
Metal Organic Frameworks ◽  
Polymer Networks ◽  
Porous Polymer ◽  
Atomic Charges ◽  
Charge Equilibration ◽  
Metal Organic ◽  
Partial Atomic Charges

scholarly journals High-Throughput Predictions of Metal–Organic Framework Electronic Properties: Theoretical Challenges, Graph Neural Networks, and Data Exploration

2021 ◽  
Author(s):  
Andrew S. Rosen ◽  
Victor Fung ◽  
Patrick Huck ◽  
Cody T. O'Donnell ◽  
Matthew K. Horton ◽  
...  
Keyword(s):  
High Throughput ◽  
High Throughput Screening ◽  
Web Application ◽  
Density Functional ◽  
Theoretical Calculations ◽  
Band Gaps ◽  
Atomic Charges ◽  
Metal Organic ◽  
Hybrid Functionals ◽  
Partial Atomic Charges

With the goal of accelerating the design and discovery of metal–organic frameworks (MOFs) for (opto)electronic and energy storage applications, we present a new dataset of predicted electronic structure properties for thousands of MOFs carried out using multiple density functional approximations. Compared to more accurate hybrid functionals, we find that the widely used PBE generalized gradient approximation (GGA) functional severely underpredicts MOF band gaps in a largely systematic manner for semi-conductors and insulators without magnetic character. However, an even larger and less predictable disparity in the band gap prediction is present for MOFs with open-shell 3d transition metal cations. With regards to partial atomic charges, we find that different density functional approximations predict similar charges overall, although hybrid functionals tend to shift electron density away from the metal centers and onto the ligand environments compared to the GGA point of reference. Much more significant differences in partial atomic charges are observed when comparing different charge partitioning schemes. We conclude by using the new dataset of computed MOF properties to train machine learning models that can rapidly predict MOF band gaps for all four density functional approximations considered in this work, paving the way for future high-throughput screening studies. To encourage exploration and reuse of the theoretical calculations presented in this work, the curated data is made publicly available via an interactive and user-friendly web application on the Materials Project.

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

Evaluation of Metal-Organic Frameworks and Porous Polymer Networks for CO2-Capture Applications

ChemSusChem ◽  
2016 ◽  
Vol 9 (6) ◽  
pp. 636-643 ◽  
Author(s):  
Wolfgang M. Verdegaal ◽  
Kecheng Wang ◽  
Julian P. Sculley ◽  
Mario Wriedt ◽  
Hong-Cai Zhou
Keyword(s):  
Co2 Capture ◽  
Metal Organic Frameworks ◽  
Polymer Networks ◽  
Porous Polymer ◽  
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.

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