Pore-Steric Photocatalytic Enhancement in Isoreticular Rod-Packed Titania Metal-Organic Frameworks

2020 ◽  
Author(s):  
Demetrius Vazquez ◽  
Matthew W. Logan ◽  
Zhihengyu Chen ◽  
Nijamudheen Abdulrahiman ◽  
Wesley Newsome ◽  
...  
Keyword(s):  
Electronic Structures ◽  
Local Structure ◽  
Gas Adsorption ◽  
Metal Organic Frameworks ◽  
Heterogeneous Photocatalysis ◽  
Mild Oxidation ◽  
Photocatalytic Efficiency ◽  
Dft Studies ◽  
Secondary Building Units ◽  
Metal Organic

Titania metal-organic frameworks (MOFs) are attractive materials for noble-metal-free heterogeneous photocatalysis because of their tunable photoredox activity. In this work, we present the effect of decreased pore-steric interference in photocatalysis by creating a new series of MOFs via isoreticular expansion. These new UCFMOFs pack in a hex rod net, are composed of 1-dimensional titania secondary building units and organic links of increased metrics, exhibiting pore apertures with expanded sizes and increased photocatalytic kinetics. Powder based crystallography, in tandem with local structure, gas adsorption, and DFT studies, enabled elucidation of their crystal, steric, and electronic structures that explain their increased photocatalytic efficiency towards mild oxidation of organic probes.<br>

Pore-Steric Photocatalytic Enhancement in Isoreticular Rod-Packed Titania Metal-Organic Frameworks

2020 ◽  
Author(s):  
Demetrius Vazquez ◽  
Matthew W. Logan ◽  
Zhihengyu Chen ◽  
Nijamudheen Abdulrahiman ◽  
Wesley Newsome ◽  
...  
Keyword(s):  
Electronic Structures ◽  
Local Structure ◽  
Gas Adsorption ◽  
Metal Organic Frameworks ◽  
Heterogeneous Photocatalysis ◽  
Mild Oxidation ◽  
Photocatalytic Efficiency ◽  
Dft Studies ◽  
Secondary Building Units ◽  
Metal Organic

Titania metal-organic frameworks (MOFs) are attractive materials for noble-metal-free heterogeneous photocatalysis because of their tunable photoredox activity. In this work, we present the effect of decreased pore-steric interference in photocatalysis by creating a new series of MOFs via isoreticular expansion. These new UCFMOFs pack in a hex rod net, are composed of 1-dimensional titania secondary building units and organic links of increased metrics, exhibiting pore apertures with expanded sizes and increased photocatalytic kinetics. Powder based crystallography, in tandem with local structure, gas adsorption, and DFT studies, enabled elucidation of their crystal, steric, and electronic structures that explain their increased photocatalytic efficiency towards mild oxidation of organic probes.<br>

Two (3,6)-connected porous metal–organic frameworks based on linear trinuclear [Co3(COO)6] and paddlewheel dinuclear [Cu2(COO)4] SBUs: gas adsorption, photocatalytic behaviour, and magnetic properties

2015 ◽  
Vol 3 (13) ◽  
pp. 6962-6969 ◽  
Author(s):  
Jun Zhao ◽  
Wen-Wen Dong ◽  
Ya-Pan Wu ◽  
Ye-Nan Wang ◽  
Chao Wang ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Visible Light ◽  
Gas Adsorption ◽  
Metal Organic Frameworks ◽  
Porous Metal ◽  
Photocatalytic Efficiency ◽  
High Uptake ◽  
Visible Light Driven ◽  
Metal Organic

Two porous MOFs based on linear [Co3(COO)6] and paddlewheel [Cu2(COO)4] SBUs, showing high visible-light-driven photocatalytic efficiency for the degradation of RhB and high uptake capacities for CO2 and H2.

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>

Engineering Porosity Through Defects in a Giant Pore Metal–Organic Framework

2020 ◽  
Author(s):  
Adam Sapnik ◽  
Duncan Johnstone ◽  
Sean M. Collins ◽  
Giorgio Divitini ◽  
Alice Bumstead ◽  
...  
Keyword(s):  
Distribution Function ◽  
Ball Milling ◽  
Local Structure ◽  
Pair Distribution Function ◽  
Function Analysis ◽  
Metal Organic Framework ◽  
Metal Organic Frameworks ◽  
Defect Engineering ◽  
Metal Organic ◽  
Unsaturated Metal Sites

<p>Defect engineering is a powerful tool that can be used to tailor the properties of metal–organic frameworks (MOFs). Here, we incorporate defects through ball milling to systematically vary the porosity of the giant pore MOF, MIL-100 (Fe). We show that milling leads to the breaking of metal–linker bonds, generating more coordinatively unsaturated metal sites, and ultimately causes amorphisation. Pair distribution function analysis shows the hierarchical local structure is partially</p><p>retained, even in the amorphised material. We find that the solvent toluene stabilises the MIL-100 (Fe) framework against collapse and leads to a substantial rentention of porosity over the non-stabilised material.</p>

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.

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

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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