Title |
Engineering the Optical Response of the Titanium-MIL-125 Metal–Organic Framework through Ligand Functionalization
|
---|---|
Published in |
Journal of the American Chemical Society, July 2013
|
DOI | 10.1021/ja405350u |
Pubmed ID | |
Authors |
Christopher H. Hendon, Davide Tiana, Marc Fontecave, Clément Sanchez, Loïc D’arras, Capucine Sassoye, Laurence Rozes, Caroline Mellot-Draznieks, Aron Walsh |
Abstract |
Herein we discuss band gap modification of MIL-125, a TiO2/1,4-benzenedicarboxylate (bdc) metal-organic framework (MOF). Through a combination of synthesis and computation, we elucidated the electronic structure of MIL-125 with aminated linkers. The band gap decrease observed when the monoaminated bdc-NH2 linker was used arises from donation of the N 2p electrons to the aromatic linking unit, resulting in a red-shifted band above the valence-band edge of MIL-125. We further explored in silico MIL-125 with the diaminated linker bdc-(NH2)2 and other functional groups (-OH, -CH3, -Cl) as alternative substitutions to control the optical response. The bdc-(NH2)2 linking unit was predicted to lower the band gap of MIL-125 to 1.28 eV, and this was confirmed through the targeted synthesis of the bdc-(NH2)2-based MIL-125. This study illustrates the possibility of tuning the optical response of MOFs through rational functionalization of the linking unit, and the strength of combined synthetic/computational approaches for targeting functionalized hybrid materials. |
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Geographical breakdown
Country | Count | As % |
---|---|---|
United Kingdom | 1 | 13% |
Unknown | 7 | 88% |
Demographic breakdown
Type | Count | As % |
---|---|---|
Scientists | 7 | 88% |
Science communicators (journalists, bloggers, editors) | 1 | 13% |
Mendeley readers
Geographical breakdown
Country | Count | As % |
---|---|---|
Germany | 3 | <1% |
United Kingdom | 3 | <1% |
United States | 2 | <1% |
Canada | 2 | <1% |
Ireland | 1 | <1% |
South Africa | 1 | <1% |
Netherlands | 1 | <1% |
Switzerland | 1 | <1% |
Japan | 1 | <1% |
Other | 1 | <1% |
Unknown | 427 | 96% |
Demographic breakdown
Readers by professional status | Count | As % |
---|---|---|
Student > Ph. D. Student | 111 | 25% |
Student > Master | 58 | 13% |
Researcher | 54 | 12% |
Student > Bachelor | 30 | 7% |
Professor > Associate Professor | 23 | 5% |
Other | 64 | 14% |
Unknown | 103 | 23% |
Readers by discipline | Count | As % |
---|---|---|
Chemistry | 200 | 45% |
Materials Science | 41 | 9% |
Chemical Engineering | 25 | 6% |
Engineering | 19 | 4% |
Physics and Astronomy | 9 | 2% |
Other | 26 | 6% |
Unknown | 123 | 28% |