scholarly journals Strain Engineering for Tuning the Photocatalytic Activity of Metal-Organic Frameworks-Theoretical Study of the UiO-66 Case

Catalysts ◽  
2021 ◽  
Vol 11 (2) ◽  
pp. 264
Author(s):  
Marija Stojković ◽  
Igor A. Pašti
Keyword(s):  
Photocatalytic Activity ◽  
Theoretical Study ◽  
Metal Organic Framework ◽  
Mechanical Strain ◽  
Metal Organic Frameworks ◽  
Gas Storage ◽  
Strain Engineering ◽  
Metal Centers ◽  
Metal Organic ◽  
Photocatalytic Processes

In recent years, the class of metal-organic framework (MOF) materials emerged. These materials’ unique properties can be ascribed to their structure, containing inorganic nodes connected with organic linkers. Due to their porosity and flexibility, MOFs have become suitable for various energy-related applications, including gas storage, hydrogen production and heterogeneous catalysis, and photocatalysis. Using DFT+U calculations, we show that the substitution of metal centers in inorganic nodes and the strain engineering of UiO-66 alters the electronic and optical properties of this material. We show that applying mechanical strain on UiO-66 enables the control of absorption coefficient in the UV-Vis spectrum and the photocatalytic processes’ selectivity when reactants for several photocatalytic processes are present. The presented findings could lead to general strategies for designing novel MOFs for sustainable energy conversion applications.

scholarly journals Strain Engineering for Tuning the Photocatalytic Activity of Metal-Organic Frameworks – Theoretical Study of the UiO-66 Case

2021 ◽  
Author(s):  
Marija Stojković ◽  
Igor A. Pašti
Keyword(s):  
Photocatalytic Activity ◽  
Theoretical Study ◽  
Metal Organic Framework ◽  
Mechanical Strain ◽  
Metal Organic Frameworks ◽  
Gas Storage ◽  
Strain Engineering ◽  
Metal Centers ◽  
Metal Organic ◽  
Photocatalytic Processes

In recent years, the class of metal-organic framework (MOF) materials emerged. These materials' unique properties can be assigned to their structure, containing inorganic nodes connected with organic linkers. Due to their porosity and flexibility, MOFs have become suitable for various energy-related applications, including gas storage, hydrogen production and heterogeneous catalysis, and photocatalysis. Using DFT+U calculations, we show that the substitution of metal centers in inorganic nodes and the strain engineering of UiO-66 alters the electronic and optical properties of this material. We show that applying mechanical strain on UiO-66 enables the control of absorption coefficient in the UV-Vis spectrum and the photocatalytic processes' selectivity when reactants for several photocatalytic processes are present. The presented findings could lead to general strategies for designing novel MOFs for sustainable energy conversion applications.

Adsorption of two gas molecules at a single metal site in a metal–organic framework

2016 ◽  
Vol 52 (53) ◽  
pp. 8251-8254 ◽  
Author(s):  
Tomče Runčevski ◽  
Matthew T. Kapelewski ◽  
Rodolfo M. Torres-Gavosto ◽  
Jacob D. Tarver ◽  
Craig M. Brown ◽  
...  
Keyword(s):  
Storage Capacity ◽  
Metal Organic Framework ◽  
Metal Organic Frameworks ◽  
Gas Storage ◽  
Metal Centers ◽  
Metal Site ◽  
Metal Organic ◽  
Gas Molecules ◽  
Organic Framework

One strategy to markedly increase the gas storage capacity of metal–organic frameworks is to introduce coordinatively-unsaturated metal centers capable of binding multiple gas molecules.

scholarly journals Metal–Organic Framework Hybrid Materials and Their Applications

Crystals ◽  
2018 ◽  
Vol 8 (8) ◽  
pp. 325 ◽  
Author(s):  
Joshua Sosa ◽  
Timothy Bennett ◽  
Katherine Nelms ◽  
Brandon Liu ◽  
Roberto Tovar ◽  
...  
Keyword(s):  
Small Molecules ◽  
Hybrid Materials ◽  
Metal Organic Framework ◽  
Metal Organic Frameworks ◽  
Gas Storage ◽  
Superior Performance ◽  
Separation Energy ◽  
New Materials ◽  
Metal Organic ◽  
Covalent Modifications

The inherent porous nature and facile tunability of metal–organic frameworks (MOFs) make them ideal candidates for use in multiple fields. MOF hybrid materials are derived from existing MOFs hybridized with other materials or small molecules using a variety of techniques. This led to superior performance of the new materials by combining the advantages of MOF components and others. In this review, we discuss several hybridization methods for the preparation of various MOF hybrids with representative examples from the literature. These methods include covalent modifications, noncovalent modifications, and using MOFs as templates or precursors. We also review the applications of the MOF hybrids in the fields of catalysis, drug delivery, gas storage and separation, energy storage, sensing, and others.

scholarly journals Screening for high-spin metal organic frameworks (MOFs): density functional theory study on DUT-8(M1,M2) (with Mi = V,…,Cu)

2016 ◽  
Vol 18 (11) ◽  
pp. 8075-8080 ◽  
Author(s):  
Sebastian Schwalbe ◽  
Kai Trepte ◽  
Gotthard Seifert ◽  
Jens Kortus
Keyword(s):  
Density Functional Theory ◽  
High Spin ◽  
First Principles ◽  
Density Functional ◽  
Metal Organic Framework ◽  
Metal Organic Frameworks ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Metal Centers ◽  
Metal Organic

We present a first principles study of low-spin (LS)/high-spin (HS) screening for 3d metal centers in the metal organic framework (MOF) DUT-8(Ni).

Polymorphism/pseudopolymorphism of metal–organic frameworks composed of zinc(ii) and 2-methylimidazole: synthesis, stability, and application in gas storage

RSC Advances ◽  
2016 ◽  
Vol 6 (92) ◽  
pp. 89148-89156 ◽  
Author(s):  
Yang Lo ◽  
Chon Hei Lam ◽  
Chao-Wen Chang ◽  
An-Chih Yang ◽  
Dun-Yen Kang
Keyword(s):  
Metal Organic Framework ◽  
Metal Organic Frameworks ◽  
Gas Storage ◽  
Potential Applicability ◽  
Metal Organic ◽  
Polymorphic System ◽  
Organic Framework

This paper reports on the synthesis and stability of a polymorphic system of a metal–organic framework (MOF) composed of zinc(ii) and 2-methylimidazole, as well as its potential applicability in gas storage.

scholarly journals Mesoporous Cu–Cu2O@TiO2 heterojunction photocatalysts derived from metal–organic frameworks

RSC Advances ◽  
2020 ◽  
Vol 10 (25) ◽  
pp. 14550-14555 ◽  
Author(s):  
Wenling Zhao ◽  
Chengcheng Liu
Keyword(s):  
Photocatalytic Activity ◽  
Visible Light ◽  
Visible Light Irradiation ◽  
Dye Degradation ◽  
Metal Organic Framework ◽  
Metal Organic Frameworks ◽  
High Photocatalytic Activity ◽  
Light Irradiation ◽  
Metal Organic ◽  
Organic Framework

Cu–Cu2O@TiO2 heterojunction photocatalyst derived from a metal–organic framework shows high photocatalytic activity for dye degradation under visible light irradiation.

scholarly journals Band gap modulation in zirconium-based metal–organic frameworks by defect engineering

2019 ◽  
Vol 7 (41) ◽  
pp. 23781-23786 ◽  
Author(s):  
Marco Taddei ◽  
Giulia M. Schukraft ◽  
Michael E. A. Warwick ◽  
Davide Tiana ◽  
Matthew J. McPherson ◽  
...  
Keyword(s):  
Photocatalytic Activity ◽  
Band Gap ◽  
Metal Organic Framework ◽  
Metal Organic Frameworks ◽  
Defect Engineering ◽  
Engineering Approach ◽  
Metal Organic ◽  
Engineered Materials ◽  
Band Gap Modulation ◽  
Organic Framework

A simple defect engineering approach to systematically tune the band gap of the prototypical zirconium-based metal–organic framework UiO-66 is reported. Defect engineered materials display enhanced photocatalytic activity.

scholarly journals Metal-Organic Framework Reinforced Acrylic Polymer Marine Coatings

Materials ◽  
2021 ◽  
Vol 15 (1) ◽  
pp. 27
Author(s):  
Hwawon Seo ◽  
Inwon Lee ◽  
Vadahanambi Sridhar ◽  
Hyun Park
Keyword(s):  
Metal Organic Framework ◽  
Metal Organic Frameworks ◽  
Field Tests ◽  
Gas Storage ◽  
Bacterial Activity ◽  
Two Dimensional ◽  
Acrylic Polymer ◽  
Acrylic Polymers ◽  
Marine Coatings ◽  
Metal Organic

Metal-organic frameworks (MOFs), a class of crystalline, porous, 3D materials synthesized by the linking of metal nodes and organic linkers are rapidly emerging as attractive materials in gas storage, electrodes in batteries, super-capacitors, sensors, water treatment, and medicine etc. However the utility of MOFs in coatings, especially in marine coatings, has not been thoroughly investigated. In this manuscript we report the first study on silver MOF (Ag-MOF) functionalized acrylic polymers for marine coatings. A simple and rapid microwave technique was used to synthesize a two-dimensional platelet structured Ag-MOF. Field tests on the MOF reinforced marine coatings exhibited an antifouling performance, which can be attributed to the inhibition of marine organisms to settle as evidenced by the anti-bacterial activity of Ag-MOFs. Our results indicate that MOF based coatings are highly promising candidates for marine coatings.

Bifunctional PGM-free metal organic framework-based electrocatalysts for alkaline electrolyzers: trends in the activity with different metal centers

Nanoscale ◽  
2021 ◽  
Author(s):  
Wenjamin Moschkowitsch ◽  
Shmuel Gonen ◽  
Kapil Dhaka ◽  
Noam Zion ◽  
Hilah Honig ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Electrocatalytic Activity ◽  
Metal Organic Framework ◽  
Metal Organic Frameworks ◽  
Metal Centers ◽  
Metal Organic ◽  
Free Metal ◽  
Organic Framework

Several composites of metal organic frameworks with electrocatalytic activity toward OER and HER were studied. A trend of the activity among the different metals was observed for both reactions and was confirmed by DFT calculations.

scholarly journals SARS-CoV-2 Inactivation Potential of Metal Organic Framework Induced Photocatalysis

2020 ◽  
Author(s):  
Jason Ornstein ◽  
Ray O.K. Ozdemir ◽  
Anne Boehme ◽  
Farid Nouar ◽  
Christian Serre ◽  
...  
Keyword(s):  
Photocatalytic Activity ◽  
Metal Organic Framework ◽  
Metal Organic Frameworks ◽  
Ultra Violet ◽  
Transportation Systems ◽  
Alternative Methods ◽  
The World ◽  
Metal Organic ◽  
The Difference ◽  
Indoor Spaces

AbstractAs the world recovers from the lockdown imposed by the Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2) pandemic, returning to shared indoor spaces is considered a formidable risk. It is now clear that transmission of SARS-CoV-2 is driven by respiratory microdroplets expelled by infected persons, which can become suspended in the air. Several layering technologies are being explored to mitigate indoor transmission in the hopes of re-opening business, schools and transportation systems. Here we coupled the water adsorptive and photocatalytic capacity of novel Metal Organic Frameworks (MOFs) to demonstrate the capture and inactivation of SARS-CoV-2. Discussion is given on the methods of analysis and the differences between the photocatalytic activity of several MOFs, and the difference between MOF induced photocatalysis and ultra violet photolysis of SARS-CoV-2. Our results are intended to provide support to industry looking for alternative methods secure indoor spaces.

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