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  4. In Search of Covalent Organic Framework Photocatalysts: A DFT-Based Screening Approach
 
research article

In Search of Covalent Organic Framework Photocatalysts: A DFT-Based Screening Approach

Mourino, Beatriz  
•
Jablonka, Kevin Maik  
•
Ortega-Guerrero, Andres  
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May 26, 2023
Advanced Functional Materials

Covalent organic frameworks (COFs) stand out as prospective organic-based photocatalysts given their intriguing optoelectronic properties, such as visible light absorption and high charge-carrier mobility. The "Clean, Uniform, Refined with Automatic Tracking from Experimental Database" (CURATED) COFs is a database of reported experimental COFs that until now remained mostly unexplored for photocatalysis. In this study, the CURATED COFs database is screened for discovering potential photocatalysts using a set of DFT-based descriptors that cost-effectively assesses visible light absorption, preliminary thermodynamic feasibility of the desired pair of redox reactions, charge separation, and charge-carrier mobility. The workflow can shortlist 13 COFs as prospective candidates for water splitting, and identify materials (N-x-COF (x = 0-3)) that have been reported as candidates for hydrogen evolution reaction. Overall, the strategy addresses the challenge of exploring a large number of COFs by directing future research toward a selective group of COFs, while providing valuable insights into the structural design for achieving a desired photocatalytic process.

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Type
research article
DOI
10.1002/adfm.202301594
Web of Science ID

WOS:000994798800001

Author(s)
Mourino, Beatriz  
Jablonka, Kevin Maik  
Ortega-Guerrero, Andres  
Smit, Berend  
Date Issued

2023-05-26

Publisher

WILEY-V C H VERLAG GMBH

Published in
Advanced Functional Materials
Subjects

Chemistry, Multidisciplinary

•

Chemistry, Physical

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Nanoscience & Nanotechnology

•

Materials Science, Multidisciplinary

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Physics, Applied

•

Physics, Condensed Matter

•

Chemistry

•

Science & Technology - Other Topics

•

Materials Science

•

Physics

•

covalent organic frameworks

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density functional theory calculations

•

photocatalysis

•

structure-property relationships

•

capture

•

design

•

state

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
LSMO  
Available on Infoscience
June 5, 2023
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/197906
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