Research

Engineering the optical response of the titanium-MIL-125 metal-organic framework through ligand functionalization


Reference:

Hendon, C.H., Tiana, D., Fontecave, M., Sanchez, C., D'Arras, L., Sassoye, C., Rozes, L., Mellot-Draznieks, C. and Walsh, A., 2013. Engineering the optical response of the titanium-MIL-125 metal-organic framework through ligand functionalization. Journal of the American Chemical Society, 135 (30), pp. 10942-10945.

Related documents:

[img]
Preview
PDF (Published Version) - Requires a PDF viewer such as GSview, Xpdf or Adobe Acrobat Reader
Download (2780kB) | Preview

    Official URL:

    http://dx.doi.org/10.1021/ja405350u

    Related URLs:

    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.

    Details

    Item Type Articles
    CreatorsHendon, C.H., Tiana, D., Fontecave, M., Sanchez, C., D'Arras, L., Sassoye, C., Rozes, L., Mellot-Draznieks, C. and Walsh, A.
    DOI10.1021/ja405350u
    Related URLs
    URLURL Type
    http://www.scopus.com/inward/record.url?scp=84881032415&partnerID=8YFLogxKUNSPECIFIED
    DepartmentsFaculty of Science > Chemistry
    Research CentresCentre for Sustainable Chemical Technologies
    Publisher Statementja405350u.pdf: ACS Author Choice
    RefereedYes
    StatusPublished
    ID Code36689

    Export

    Actions (login required)

    View Item

    Document Downloads

    More statistics for this item...