Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 124, Issue 7, Pages 4065-4072Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcc.9b09453
Keywords
-
Funding
- Swiss National Supercomputing Center (CSCS) [s879]
- Korean-Swiss Science and Technology Programme' (KSSTP) of the Swiss National Science Foundation (SNSF) [162130]
- Swiss National Science Foundation (SNSF) under the Ambizione Energy grant [PZENP2_166888]
Ask authors/readers for more resources
The photo-active MIL-125 and MIL-125-NH2 metal-organic frameworks (MOFs), despite having a very similar crystalline structure, exhibit different optical behaviors. Luminescence in MIL-125 decays in about 1 ns, while for its amino counterpart, the lifetime of charge carriers is at least 1 order of magnitude larger. The origin of this difference is the key element for understanding the photocatalytic behavior of MIL-125-NH2 when associated with active nanoparticles, a behavior that is completely absent in MIL-125. By performing advanced ab initio electronic structure calculations, we find that charge carriers interact differently in the two MOFs with subsequent effects on the luminescence lifetimes and their catalytic performances. To confirm the predictions of our model, we synthesized a novel material in the MIL-125 family, MIL-125-NH2-[10%](OH)(2), and confirm that our theory correctly predicts a faster decay compared to MIL-125-NH2.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available