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Titanium(IV) Inclusion as a Versatile Route to Photoactivity in Metal–Organic Frameworks
Author(s) -
Mancuso Jenna L.,
Hendon Christopher H.
Publication year - 2019
Publication title -
advanced theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.068
H-Index - 17
ISSN - 2513-0390
DOI - 10.1002/adts.201900126
Subject(s) - photocatalysis , inert , titanium , valence (chemistry) , exciton , metal organic framework , materials science , conduction band , metal , nanotechnology , chemical physics , photochemistry , chemical engineering , chemistry , catalysis , electron , condensed matter physics , organic chemistry , physics , metallurgy , adsorption , engineering , quantum mechanics
Titanium‐containing metal–organic frameworks (MOFs) are known to perform light‐promoted chemical transformations. Formation of these frameworks, accessed either natively or via transmetallation, can instill beneficial photocatalytic properties in previously photo‐inert scaffolds. Band edge diagrams coupled with their density of states illustrate the persistent nature of the accessible titanium d‐states at the conduction band edge, independent of linker identity. In essentially all of these Ti‐containing frameworks, the valence band edge localizes on the organic component, permitting facile modulation of the band gap. In sum, the spatial separation of photogenerated excitons will be observed in both the native and titanium(IV)‐substituted MOFs, and this exciton pair is useful in photocatalysis.