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Hammon, Sebastian ; Klarner, Mara ; Hörner, Gerald ; Weber, Birgit ; Friedrich, Martin ; Senker, Jürgen ; Kempe, Rhett ; Branquinho de Queiroz, Thiago ; Kümmel, Stephan:
Combining Metal Nanoparticles with an Ir(III) Photosensitizer.
In: The Journal of Physical Chemistry C.
Bd. 125
(2021)
Heft 46
.
- S. 25765-25773.
ISSN 1932-7455
DOI: https://doi.org/10.1021/acs.jpcc.1c05756
Abstract
We report on a new photocatalytic system that consists of aniridium-based photosensitizer that has been encapsulated into the pores of themetal−organic framework (MOF) MIL-101, which have then been loaded withmetal nanoparticles. Loading with Nileads to substantially increasedphotocatalytic hydrogen evolution rates, whereas loading with Pt and Pdleads to only a small increase or none at all, respectively. These experimentalfindings triggered us to theoretically study the combination of the photo-sensitizer and metal cluster in detail. Time-dependent density functional theorycalculations with an optimally tuned range-separated hybrid functional showthat the optical excitations of systems, in which the iridium-based photo-sensitizer is combined with a metal cluster, involve a pronounced chargetransfer from the metal to the photosensitizer. Density functional calculations show that the binding energy between thephotosensitizer and the metal cluster is considerably larger for Ni than for Pd and Pt.