scholarly journals Gallate-Based Metal–Organic Frameworks, a New Family of Hybrid Materials and Their Applications: A Review

Crystals ◽  
2020 ◽  
Vol 10 (11) ◽  
pp. 1006
Author(s):  
Marhaina Ismail ◽  
Mohamad Azmi Bustam ◽  
Yin Fong Yeong
Keyword(s):  
Gallic Acid ◽  
Hybrid Materials ◽  
Gas Adsorption ◽  
Metal Salt ◽  
Metal Organic Frameworks ◽  
Industrial Applications ◽  
New Family ◽  
Alternative Materials ◽  
Metal Organic ◽  
Future Potential

Within three decades of fundamental findings in research on metal–organic frameworks (MOFs), a new family of hybrid materials known as gallate-based MOFs, consisting of metal salt and gallic acid, have been of great interest. Due to the fact that gallic acid is acknowledged to display a range of bioactivities, gallate-based MOFs have been initially expended in biomedical applications. Recently, gallate-based MOFs have been gradually acting as new alternative materials in chemical industrial applications, in which they were first reported for the adsorptive separation of light hydrocarbon separations. However, to date, none of them have been related to CO2/CH4 separation. These porous materials have a bright future and can be kept in development for variety of applications in order to be applied in real industrial practices. Therefore, this circumstance creates a new opportunity to concentrate more on studies in CO2/CH4 applications by using porous material gallate-based MOFs. This review includes the description of recent gallate-based MOFs that presented remarkable properties in biomedical areas and gas adsorption and separation, as well as their future potential application.

scholarly journals Screening of gallate-based metal-organic frameworks for single-component CO2 and CH4 gas

2021 ◽  
Vol 287 ◽  
pp. 02005
Author(s):  
Marhaina Ismail ◽  
Mohamad Azmi Bustam ◽  
Nor Ernie Fatriyah Kari
Keyword(s):  
Adsorption Capacity ◽  
Gallic Acid ◽  
Low Cost ◽  
Metal Organic Frameworks ◽  
Operating Cost ◽  
Practical Applications ◽  
Framework Materials ◽  
New Family ◽  
Material Studio ◽  
Metal Organic

Adsorption using porous adsorbents is widely applied in carbon dioxide (CO2) capture due to its potential energy saving with low operating cost. Metal-organic frameworks (MOFs) are preferable over conventional adsorbents as MOFs have tunable structure properties. Organic linkers from phytochemical-based give a new idea in forming MOFs. Gallic acid is classified under phytochemicals can act as an alternative organic linker in a new family of hybrid framework materials due to low cost, low toxicity, easy availability and naturally abundant. Due to unique property of MOFs that can be tailored, screening using systematic tool is very important. Molecular modeling is proven to play a crucial role in providing an estimation on adsorption capacity, selectivity and adsorbent selection. Grand Canonical Monte Carlo (GCMC) method via Sorption module in Material Studio was performed to compute loading curves of CO2 and methane (CH4) in MOFs. Based on the simulation results, it shows that gallate-based MOFs can be a new promising adsorbent in CO2 capture as the predicted CO2 loading is significantly higher than CH4. The highest predicted CO2 adsorption capacity is achieved by Mg-gallate and the lowest is by Ag-gallate with 7.79 mmol/g and 6.35 mmol/g respectively. The applicability of gallic acid to act as an alternative linker is relevant for practical applications.

scholarly journals A facile strategy towards a highly accessible and hydrostable MOF-phase within hybrid polyHIPEs through in situ metal-oxide recrystallization

2017 ◽  
Vol 5 (5) ◽  
pp. 1967-1971 ◽  
Author(s):  
Matjaž Mazaj ◽  
Nataša Zabukovec Logar ◽  
Ema Žagar ◽  
Sebastijan Kovačič
Keyword(s):  
Metal Oxide ◽  
Hybrid Materials ◽  
Zno Nanoparticles ◽  
Metal Salt ◽  
Metal Organic Frameworks ◽  
Secondary Recrystallization ◽  
Metal Organic

HKUST-1(Cu) and MOF-5(Zn)@polyHIPE hybrid materials were prepared using a metal salt-free technique, wherein metal–organic frameworks were in situ generated from the CuO- and ZnO-nanoparticles through secondary recrystallization.

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>

scholarly journals Synthesis of luminescent thorium-based metal–organic frameworks with 1,2,4,5-tetrakis(4-carboxyphenyl)benzene

RSC Advances ◽  
2021 ◽  
Vol 11 (28) ◽  
pp. 17431-17436
Author(s):  
Ting Yu ◽  
Zheng-hua Qian ◽  
Lin Li ◽  
Xiao-ling Wu ◽  
Hui He ◽  
...  
Keyword(s):  
Metal Salt ◽  
Metal Organic Frameworks ◽  
Reaction System ◽  
Similar Reaction ◽  
Metal Organic

Three new thorium-based MOFs based on 1,2,4,5-tetrakis(4-carboxyphenyl)benzene (H4TCPB) were obtained under a similar reaction system (metal salt, ligand, solvent, and acid are the same).

scholarly journals Recent Bio-Advances in Metal-Organic Frameworks

Molecules ◽  
2020 ◽  
Vol 25 (6) ◽  
pp. 1291 ◽  
Author(s):  
Isobel Tibbetts ◽  
George Kostakis
Keyword(s):  
Drug Delivery ◽  
Inorganic Material ◽  
Metal Organic Frameworks ◽  
Gas Storage ◽  
Industrial Applications ◽  
Biologically Relevant ◽  
Bioinspired Materials ◽  
Synthesis Properties ◽  
Metal Organic

Metal-organic frameworks (MOFs) have found uses in adsorption, catalysis, gas storage and other industrial applications. Metal Biomolecule Frameworks (bioMOFs) represent an overlap between inorganic, material and medicinal sciences, utilising the porous frameworks for biologically relevant purposes. This review details advances in bioMOFs, looking at the synthesis, properties and applications of both bioinspired materials and MOFs used for bioapplications, such as drug delivery, imaging and catalysis, with a focus on examples from the last five years.

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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