Band gap modulation of functionalized metal–organic frameworks

2014 ◽  
Vol 16 (43) ◽  
pp. 23646-23653 ◽  
Author(s):  
Terence Musho ◽  
Jiangtan Li ◽  
Nianqiang Wu
Keyword(s):  
Band Gap ◽  
Metal Organic Frameworks ◽  
Fuel Conversion ◽  
Metal Organic ◽  
Band Gap Modulation

Metal–organic frameworks (MOFs) have been envisioned as alternatives to planar metallic catalysts for solar-to-fuel conversion.

scholarly journals Band Gap Modulation in Zirconium-Based Metal-Organic Frameworks by Defect Engineering

2019 ◽  
Author(s):  
Marco Taddei ◽  
Giulia M. Schukraft ◽  
Michael E. A. Warwick ◽  
Davide Tiana ◽  
Matthew McPherson ◽  
...  
Keyword(s):  
Band Gap ◽  
Gas Phase ◽  
Metal Organic Framework ◽  
Metal Organic Frameworks ◽  
Benzoic Acids ◽  
Defect Engineering ◽  
Metal Organic ◽  
Band Gap Modulation ◽  
Valence Band Energy ◽  
Defective Sites

We report a defect-engineering approach to modulate the band gap of zirconium-based metal-organic framework UiO-66, enabled by grafting of a range of amino-functionalised benzoic acids at defective sites. Defect engineered MOFs were obtained by both post-synthetic exchange and modulated synthesis, featuring band gap in the 4.1-3.3 eV range. Ab-initio calculations suggest that shrinking of the band gap is mainly due to an upward shift of the valence band energy, as a result of the presence of light-absorbing monocarboxylates. The photocatalytic properties of defect-engineered MOFs towards CO<sub>2</sub> reduction to CO in the gas phase and degradation of Rhodamine B in water were tested, observing improved activity in both cases, in comparison to a defective UiO-66 bearing formic acid as the defect-compensating species.

scholarly journals Band Gap Modulation in Zirconium-Based Metal-Organic Frameworks by Defect Engineering

2019 ◽  
Author(s):  
Marco Taddei ◽  
Giulia M. Schukraft ◽  
Michael E. A. Warwick ◽  
Davide Tiana ◽  
Matthew McPherson ◽  
...  
Keyword(s):  
Band Gap ◽  
Gas Phase ◽  
Metal Organic Framework ◽  
Metal Organic Frameworks ◽  
Benzoic Acids ◽  
Defect Engineering ◽  
Metal Organic ◽  
Band Gap Modulation ◽  
Valence Band Energy ◽  
Defective Sites

We report a defect-engineering approach to modulate the band gap of zirconium-based metal-organic framework UiO-66, enabled by grafting of a range of amino-functionalised benzoic acids at defective sites. Defect engineered MOFs were obtained by both post-synthetic exchange and modulated synthesis, featuring band gap in the 4.1-3.3 eV range. Ab-initio calculations suggest that shrinking of the band gap is mainly due to an upward shift of the valence band energy, as a result of the presence of light-absorbing monocarboxylates. The photocatalytic properties of defect-engineered MOFs towards CO<sub>2</sub> reduction to CO in the gas phase and degradation of Rhodamine B in water were tested, observing improved activity in both cases, in comparison to a defective UiO-66 bearing formic acid as the defect-compensating species.

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 Band Gap Modulation in Zirconium-Based Metal-Organic Frameworks by Defect Engineering

2019 ◽  
Author(s):  
Marco Taddei ◽  
Giulia M. Schukraft ◽  
Michael E. A. Warwick ◽  
Davide Tiana ◽  
Matthew McPherson ◽  
...  
Keyword(s):  
Band Gap ◽  
Gas Phase ◽  
Metal Organic Framework ◽  
Metal Organic Frameworks ◽  
Benzoic Acids ◽  
Defect Engineering ◽  
Metal Organic ◽  
Band Gap Modulation ◽  
Valence Band Energy ◽  
Defective Sites

We report a defect-engineering approach to modulate the band gap of zirconium-based metal-organic framework UiO-66, enabled by grafting of a range of amino-functionalised benzoic acids at defective sites. Defect engineered MOFs were obtained by both post-synthetic exchange and modulated synthesis, featuring band gap in the 4.1-3.3 eV range. Ab-initio calculations suggest that shrinking of the band gap is mainly due to an upward shift of the valence band energy, as a result of the presence of light-absorbing monocarboxylates. The photocatalytic properties of defect-engineered MOFs towards CO<sub>2</sub> reduction to CO in the gas phase and degradation of Rhodamine B in water were tested, observing improved activity in both cases, in comparison to a defective UiO-66 bearing formic acid as the defect-compensating species.

scholarly journals Phosphonate Metal-Organic Frameworks: A Novel Family of Semiconductors

2020 ◽  
Author(s):  
Konrad Siemensmeyer ◽  
Craig A. Peeples ◽  
Patrik Tholen ◽  
Bünyemin Çoşut ◽  
Gabriel Hanna ◽  
...  
Keyword(s):  
Solid State ◽  
Dft Calculations ◽  
Band Gap ◽  
Narrow Band ◽  
Metal Organic Framework ◽  
Metal Organic Frameworks ◽  
One Dimensional ◽  
Metal Organic ◽  
Copper Dimers ◽  
Electrodes For Supercapacitors

<p>Herein is reported the first semiconducting and magnetic phosphonate metal-organic framework (MOF), TUB75, which contains a one-dimensional inorganic building unit composed of a zig-zag chain of corner-sharing copper dimers. The solid-state UV-Vis spectrum of TUB75 reveals the existence of a narrow band gap of 1.4 eV, which agrees well with the 1.77 eV one obtained from DFT calculations. Magnetization measurements show that TUB75 is composed of antiferromagnetically coupled copper dimer chains. Due to their rich structural chemistry and exceptionally high thermal/chemical stabilities, phosphonate MOFs like TUB75 may open new vistas in engineerable electrodes for supercapacitors. </p>

The effect of cluster size on the optical band gap energy of Zn-based metal–organic frameworks

2015 ◽  
Vol 44 (30) ◽  
pp. 13464-13468 ◽  
Author(s):  
Raja Ghosh ◽  
Anthony F. Pedicini ◽  
Purna Chandra Rao ◽  
K. S. Asha ◽  
Arthur C. Reber ◽  
...  
Keyword(s):  
Metal Ions ◽  
Band Gap ◽  
Cluster Size ◽  
Optical Band Gap ◽  
Metal Organic Frameworks ◽  
Band Gap Energy ◽  
Dimethyl Formamide ◽  
Secondary Building Unit ◽  
Gap Energy ◽  
Metal Organic

We have synthesized three Metal–Organic Frameworks (MOFs) in which Zn metal ions form the secondary building unit, and 4,4′-sulfonyldibenzoic acid (SDB) serves as the ligand: [[Zn(DMF)(SDB)] (DMF), 1, [Zn3(DMF)3(SDB)3](DMF), 2 and [Zn3(OH)2(SDB)2] (DMF)2, 3, where DMF = dimethyl formamide].

scholarly journals Porphyrin-based metal-organic frameworks for solar fuel synthesis photocatalysis: band gap tuning via iron substitutions

2017 ◽  
Vol 5 (23) ◽  
pp. 11894-11904 ◽  
Author(s):  
Alex Aziz ◽  
A. Rabdel Ruiz-Salvador ◽  
Norge C. Hernández ◽  
Sofia Calero ◽  
Said Hamad ◽  
...  
Keyword(s):  
Band Gap ◽  
Computer Simulations ◽  
Metal Organic Frameworks ◽  
Solar Fuel ◽  
Band Structures ◽  
Iron Substitution ◽  
Metal Organic ◽  
Band Gap Tuning

Computer simulations show that iron substitution at the octahedral centres of porphyrin-based metal–organic frameworks leads to optimal band structures for photocatalysis.

scholarly journals The effect of substituted benzene dicarboxylic acid linkers on the optical band gap energy and magnetic coupling in manganese trimer metal organic frameworks

2017 ◽  
Vol 5 (3) ◽  
pp. 539-548 ◽  
Author(s):  
K. S. Asha ◽  
Arthur C. Reber ◽  
N. Ahmed ◽  
R. Nath ◽  
Shiv N. Khanna ◽  
...  
Keyword(s):  
Dicarboxylic Acid ◽  
Band Gap ◽  
Optical Band Gap ◽  
Metal Organic Frameworks ◽  
Magnetic Coupling ◽  
Band Gap Energy ◽  
Gap Energy ◽  
Metal Organic ◽  
Benzene Dicarboxylic Acid

The optical band gap energy and magnetism of a series of Mn based compounds were tuned through linker modification.

scholarly journals Study of the inorganic substitution in a functionalized UiO-66 metal–organic framework

2016 ◽  
Vol 18 (18) ◽  
pp. 12748-12754 ◽  
Author(s):  
Alhassan Salman Yasin ◽  
Jiangtian Li ◽  
Nianqiang Wu ◽  
Terence Musho
Keyword(s):  
Band Gap ◽  
Metal Organic Framework ◽  
Metal Organic ◽  
Band Gap Modulation ◽  
Organic Framework

A study of the band gap modulation in response to the inorganic substitution of the UiO-66 functionalized MOF.

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