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Title: Predicted Efficient Visible-Light Driven Water Splitting and Carbon Dioxide Reduction Using Photoredox-Active UiO-NDI Metal Organic Framework

Abstract

The structural and electronic properties of metal–organic frameworks (MOFs) constructed from stable Zr(IV) oxide-based nodes and naphthalenediimide-based linkers (UiO(Zr)-NDI) can be tuned to make them useful for specific photoredox processes. The NDI linker presents outside, inside, and core positions where functionalization can influence its optical properties, and such substitution in combination with suitable optical band gaps and band edge positions in UiO(Zr)-NDI offers a platform for the design of efficient MOF-based photocatalysts for water splitting and CO2 reduction. Here, the band gaps and edge positions remain similar for UiO nodes when Zr is substituted with Ti, Th, or Ce. However, in contrast to the case for Zr-, Ti-, and Th-based UiO-NDIs, where photoexcitation remains localized on the NDI linkers owing to the very high energies of unoccupied node-based bands, for UiO(Ce)-NDI, the availability of low-lying empty f orbitals in the metal node offers the potential for energy transfer and exciton migration, which could further boost photocatalytic performance by extending exciton lifetimes.

Authors:
ORCiD logo [1]; ORCiD logo [1]
  1. Univ. of Minnesota, Minneapolis, MN (United States)
Publication Date:
Research Org.:
Univ. of Minnesota, Minneapolis, MN (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division
OSTI Identifier:
1712744
Grant/Contract Number:  
SC0008688; FG02-17ER16362
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Physical Chemistry. C
Additional Journal Information:
Journal Volume: 123; Journal Issue: 32; Journal ID: ISSN 1932-7447
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Functionalization; Excitons; Metal organic frameworks; Ligand to metal charge transfer; Electrical energy

Citation Formats

Pratik, Saied Md, and Cramer, Christopher J. Predicted Efficient Visible-Light Driven Water Splitting and Carbon Dioxide Reduction Using Photoredox-Active UiO-NDI Metal Organic Framework. United States: N. p., 2019. Web. doi:10.1021/acs.jpcc.9b05693.
Pratik, Saied Md, & Cramer, Christopher J. Predicted Efficient Visible-Light Driven Water Splitting and Carbon Dioxide Reduction Using Photoredox-Active UiO-NDI Metal Organic Framework. United States. https://doi.org/10.1021/acs.jpcc.9b05693
Pratik, Saied Md, and Cramer, Christopher J. Tue . "Predicted Efficient Visible-Light Driven Water Splitting and Carbon Dioxide Reduction Using Photoredox-Active UiO-NDI Metal Organic Framework". United States. https://doi.org/10.1021/acs.jpcc.9b05693. https://www.osti.gov/servlets/purl/1712744.
@article{osti_1712744,
title = {Predicted Efficient Visible-Light Driven Water Splitting and Carbon Dioxide Reduction Using Photoredox-Active UiO-NDI Metal Organic Framework},
author = {Pratik, Saied Md and Cramer, Christopher J.},
abstractNote = {The structural and electronic properties of metal–organic frameworks (MOFs) constructed from stable Zr(IV) oxide-based nodes and naphthalenediimide-based linkers (UiO(Zr)-NDI) can be tuned to make them useful for specific photoredox processes. The NDI linker presents outside, inside, and core positions where functionalization can influence its optical properties, and such substitution in combination with suitable optical band gaps and band edge positions in UiO(Zr)-NDI offers a platform for the design of efficient MOF-based photocatalysts for water splitting and CO2 reduction. Here, the band gaps and edge positions remain similar for UiO nodes when Zr is substituted with Ti, Th, or Ce. However, in contrast to the case for Zr-, Ti-, and Th-based UiO-NDIs, where photoexcitation remains localized on the NDI linkers owing to the very high energies of unoccupied node-based bands, for UiO(Ce)-NDI, the availability of low-lying empty f orbitals in the metal node offers the potential for energy transfer and exciton migration, which could further boost photocatalytic performance by extending exciton lifetimes.},
doi = {10.1021/acs.jpcc.9b05693},
journal = {Journal of Physical Chemistry. C},
number = 32,
volume = 123,
place = {United States},
year = {Tue Jul 23 00:00:00 EDT 2019},
month = {Tue Jul 23 00:00:00 EDT 2019}
}

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Works referencing / citing this record:

Recent Innovation of Metal-Organic Frameworks for Carbon Dioxide Photocatalytic Reduction
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  • Kidanemariam, Alemayehu; Lee, Jiwon; Park, Juhyun
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Recent Innovation of Metal-Organic Frameworks for Carbon Dioxide Photocatalytic Reduction
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