期刊
CHEMISTRY OF MATERIALS
卷 29, 期 7, 页码 3006-3019出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.chemmater.6b05444
关键词
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资金
- European Union [641887, 647755-DYNPOR]
- Fund for Scientific Research-Flanders (FWO)
- Research Board of Ghent University
- BELSPO [IAP-PAI P7/05]
- Hercules Foundation
- Flemish Government - department EWI
UiO-66 is a promising metal-organic framework for photocatalytic applications. However, the ligand-to-metal charge transfer of an excited electron is inefficient in the pristine material. Herein, we assess the influence of missing linker defects on the electronic structure of UiO-66 and discuss their ability to improve ligand-to-metal charge transfer. Using a new defect classification system, which is transparent and easily extendable, we identify the most promising photocatalysts by considering both relative stability and electronic structure. We find that the properties of UiO-66 defect structures largely depend on the coordination of the constituent nodes and that the nodes with the strongest local distortions alter the electronic structure most. Defects hence provide an alternative pathway to tune UiO-66 for photocatalytic purposes, besides linker modification and node metal substitution. In addition, the decomposition of MOF properties into node- and linker-based behavior is more generally valid, so we propose orthogonal electronic structure tuning as a paradigm in MOF design.
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