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

Show simple item record Hendon, Christopher H. Tiana, Davide Fontecave, Marc Sanchez, Clement D'arras, Loic Sassoye, Capucine Rozes, Laurence Mellot-Draznieks, Caroline Walsh, Aron 2018-07-05T15:11:50Z 2018-07-05T15:11:50Z 2013-07-10
dc.identifier.citation 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. doi: 10.1021/ja405350u en
dc.identifier.volume 135 en
dc.identifier.startpage 10942 en
dc.identifier.endpage 10945 en
dc.identifier.issn 0002-7863
dc.identifier.doi 10.1021/ja405350u
dc.description.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. en
dc.description.sponsorship Royal Society (University Research Fellowship); European Research Council (ERC Starting Grant) en
dc.format.mimetype application/pdf en
dc.language.iso en en
dc.publisher American Chemical Society (ACS) en
dc.rights © 2013 American Chemical Society. ACS AuthorChoice - This is an open access article published under an ACS AuthorChoice License, which permits copying and redistribution of the article or any adaptations for non-commercial purposes. en
dc.rights.uri en
dc.subject CO2 capture en
dc.subject Band-gaps en
dc.subject MOFS en
dc.subject Photocatalyst en
dc.subject Substitution en
dc.subject Tunability en
dc.subject Separation en
dc.subject Reduction en
dc.subject Catalysis en
dc.subject Amino en
dc.title Engineering the optical response of the titanium-MIL-125 metal-organic framework through ligand functionalization en
dc.type Article (peer-reviewed) en
dc.internal.authorcontactother Davide Tiana, Chemistry, University College Cork, Cork, Ireland. +353-21-490-3000 Email: en
dc.internal.availability Full text available en 2018-07-03T11:17:16Z
dc.description.version Published Version en
dc.internal.rssid 390926610
dc.internal.wokid WOS:000322752900016
dc.contributor.funder Royal Society en
dc.contributor.funder European Research Council en
dc.contributor.funder Seventh Framework Programme en
dc.contributor.funder Engineering and Physical Sciences Research Council en
dc.contributor.funder Research Councils UK en
dc.description.status Peer reviewed en
dc.identifier.journaltitle Journal of the American Chemical Society en
dc.internal.copyrightchecked Yes en
dc.internal.licenseacceptance Yes en
dc.internal.IRISemailaddress en
dc.relation.project info:eu-repo/grantAgreement/RCUK/EPSRC/EP/F067496/1/GB/Modelling of Advanced Functional Materials using Terascale Computing/ en
dc.relation.project 277757

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