Porous Zn(II)-Based Metal–Organic Frameworks Decorated with Carboxylate Groups Exhibiting High Gas Adsorption and Separation of Organic Dyes

2018 ◽  
Vol 18 (11) ◽  
pp. 7114-7121 ◽  
Author(s):  
Ying Zhao ◽  
Lu Wang ◽  
Ning-Na Fan ◽  
Min-Le Han ◽  
Guo-Ping Yang ◽  
...  
Keyword(s):  
Gas Adsorption ◽  
Organic Dyes ◽  
Metal Organic Frameworks ◽  
Carboxylate Groups ◽  
Metal Organic

Message Passing Neural Networks for Partial Charge Assignment to Metal-Organic Frameworks

2020 ◽  
Author(s):  
Ali Raza ◽  
Arni Sturluson ◽  
Cory Simon ◽  
Xiaoli Fern
Keyword(s):  
Electronic Structure ◽  
Message Passing ◽  
Gas Adsorption ◽  
Metal Organic Frameworks ◽  
Computational Cost ◽  
Electronic Structure Calculations ◽  
High Fidelity ◽  
Partial Charges ◽  
Metal Organic ◽  
Structure Calculations

Virtual screenings can accelerate and reduce the cost of discovering metal-organic frameworks (MOFs) for their applications in gas storage, separation, and sensing. In molecular simulations of gas adsorption/diffusion in MOFs, the adsorbate-MOF electrostatic interaction is typically modeled by placing partial point charges on the atoms of the MOF. For the virtual screening of large libraries of MOFs, it is critical to develop computationally inexpensive methods to assign atomic partial charges to MOFs that accurately reproduce the electrostatic potential in their pores. Herein, we design and train a message passing neural network (MPNN) to predict the atomic partial charges on MOFs under a charge neutral constraint. A set of ca. 2,250 MOFs labeled with high-fidelity partial charges, derived from periodic electronic structure calculations, serves as training examples. In an end-to-end manner, from charge-labeled crystal graphs representing MOFs, our MPNN machine-learns features of the local bonding environments of the atoms and learns to predict partial atomic charges from these features. Our trained MPNN assigns high-fidelity partial point charges to MOFs with orders of magnitude lower computational cost than electronic structure calculations. To enhance the accuracy of virtual screenings of large libraries of MOFs for their adsorption-based applications, we make our trained MPNN model and MPNN-charge-assigned computation-ready, experimental MOF structures publicly available.<br>

Synthesis, designing strategies and photocatalytic charge dynamics of Metal-Organic Frameworks (MOFs): A catalyzed Photo-degradation approach towards Organic Dyes

2021 ◽  
Author(s):  
Ayushi Singh ◽  
Ashish Kumar Singh ◽  
Jian-Qiang Liu ◽  
Abhinav Kumar
Keyword(s):  
Small Molecule ◽  
Coordination Polymers ◽  
Organic Dyes ◽  
Metal Organic Frameworks ◽  
Gas Storage ◽  
New Variety ◽  
Photo Degradation ◽  
Charge Dynamics ◽  
Potential Applications ◽  
Metal Organic

Metal-organic frameworks (MOFs) or coordination polymers (CPs) are regarded as new variety of materials that find potential applications in plethora of areas such as gas/small molecule absorption/separation, gas storage, membranes...

Predictive Acid Gas Adsorption in Rare Earth DOBDC Metal–Organic Frameworks via Complementary Cluster and Periodic Structure Models

2020 ◽  
Vol 124 (49) ◽  
pp. 26801-26813
Author(s):  
Dayton J. Vogel ◽  
Zachary R. Lee ◽  
Caitlin A. Hanson ◽  
Susan E. Henkelis ◽  
Caris M. Smith ◽  
...  
Keyword(s):  
Rare Earth ◽  
Periodic Structure ◽  
Gas Adsorption ◽  
Metal Organic Frameworks ◽  
Acid Gas ◽  
Metal Organic

scholarly journals Non-Interpenetrated Metal–Organic Frameworks Based on Copper(II) Paddlewheel and Oligoparaxylene-Isophthalate Linkers: Synthesis, Structure, and Gas Adsorption

2016 ◽  
Vol 138 (10) ◽  
pp. 3371-3381 ◽  
Author(s):  
Yong Yan ◽  
Michal Juríček ◽  
François-Xavier Coudert ◽  
Nicolaas A. Vermeulen ◽  
Sergio Grunder ◽  
...  
Keyword(s):  
Gas Adsorption ◽  
Metal Organic Frameworks ◽  
Metal Organic

Assembly of Two Novel Cd3/(Cd3 + Cd5)-Cluster-Based Metal–Organic Frameworks: Structures, Luminescence, and Photocatalytic Degradation of Organic Dyes

2016 ◽  
Vol 16 (4) ◽  
pp. 2309-2316 ◽  
Author(s):  
Ya-Pan Wu ◽  
Xue-Qian Wu ◽  
Jian-Fang Wang ◽  
Jun Zhao ◽  
Wen-Wen Dong ◽  
...  
Keyword(s):  
Photocatalytic Degradation ◽  
Organic Dyes ◽  
Metal Organic Frameworks ◽  
Metal Organic

Screening the Effect of Water Vapour on Gas Adsorption Performance: Application to CO2Capture from Flue Gas in Metal-Organic Frameworks

ChemSusChem ◽  
2017 ◽  
Vol 10 (7) ◽  
pp. 1543-1553 ◽  
Author(s):  
Nicolas Chanut ◽  
Sandrine Bourrelly ◽  
Bogdan Kuchta ◽  
Christian Serre ◽  
Jong-San Chang ◽  
...  
Keyword(s):  
Water Vapour ◽  
Flue Gas ◽  
Gas Adsorption ◽  
Metal Organic Frameworks ◽  
Adsorption Performance ◽  
Effect Of Water ◽  
Metal Organic

Enhanced performance in gas adsorption and Li ion batteries by docking Li+ in a crown ether-based metal–organic framework

2016 ◽  
Vol 52 (14) ◽  
pp. 3003-3006 ◽  
Author(s):  
Linyi Bai ◽  
Binbin Tu ◽  
Yi Qi ◽  
Qiang Gao ◽  
Dong Liu ◽  
...  
Keyword(s):  
Crown Ether ◽  
Metal Ions ◽  
Gas Adsorption ◽  
Metal Organic Framework ◽  
Metal Organic Frameworks ◽  
Li Ion Batteries ◽  
Metal Organic ◽  
Li Ion ◽  
Organic Framework

Incorporating supramolecular recognition units, crown ether rings, into metal–organic frameworks enables the docking of metal ions through complexation for enhanced performance.

Metal–organic frameworks with the gyroid surface: structures and applications

2021 ◽  
Vol 50 (14) ◽  
pp. 4757-4764
Author(s):  
Yan Yan Li ◽  
Dong Luo ◽  
Kun Wu ◽  
Xiao-Ping Zhou
Keyword(s):  
Gas Adsorption ◽  
Metal Organic Frameworks ◽  
Review Article ◽  
Surface Structures ◽  
Luminescent Materials ◽  
Metal Organic

This review article summarizes the assembly, structures, and topologies of gyroidal metal–organic frameworks. Their applications in gas adsorption, catalysis, sensors, and luminescent materials are also discussed in detail.

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