Photogenerated Charge Separation in a CdSe Nanocluster Encapsulated in a Metal-Organic Framework for Improved Photocatalysis

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Abstract

Nanoclusters encapsulated in a metal-organic framework (MOF) are the subject of intense interest because of their high promise for photocatalysis. We show computationally that a CdSe nanocluster incorporated into NU-1000 (Cd6Se6@NU-1000) allows electron transfer from a visible-light photo-excited organic linker to the lowest unoccupied crystal orbital of the inorganic cluster, which can lead to charge separation. Substituents on the linker can be used to tune the band position and the band gap of the whole composite (Cd6Se6@NU-1000), and this makes it possible to perform the water splitting reaction under visible light. The achievement of charge separation within the MOF leads to longer life of the excited states, and as a result, it can enhance the photocatalytic activity of the system.

Original languageEnglish (US)
Pages (from-to)8504-8513
Number of pages10
JournalJournal of Physical Chemistry C
Volume124
Issue number16
DOIs
StatePublished - Apr 23 2020

Bibliographical note

Funding Information:
The authors are grateful to Laura Gagliardi for many stimulating discussions. This research was supported as part of the Nanoporous Materials Genome Center by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences, under award DE-FG02-17ER16362.

Publisher Copyright:
© 2020 American Chemical Society.

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