In Search of Covalent Organic Framework Photocatalysts: A DFT-Based Screening Approach. Mourino, B., Jablonka, K. M., Ortega-Guerrero, A., & Smit, B. Advanced Functional Materials, 33(32):2301594, 2023. _eprint: https://onlinelibrary.wiley.com/doi/pdf/10.1002/adfm.202301594![In Search of Covalent Organic Framework Photocatalysts: A DFT-Based Screening Approach [link]](https://bibbase.org/img/filetypes/link.svg "link")
Paper doi abstract bibtex 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 (Nx-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.
@article{mourino_search_2023,
title = {In {Search} of {Covalent} {Organic} {Framework} {Photocatalysts}: {A} {DFT}-{Based} {Screening} {Approach}},
volume = {33},
copyright = {© 2023 The Authors. Advanced Functional Materials published by Wiley-VCH GmbH},
issn = {1616-3028},
shorttitle = {In {Search} of {Covalent} {Organic} {Framework} {Photocatalysts}},
url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/adfm.202301594},
doi = {10.1002/adfm.202301594},
abstract = {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 (Nx-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.},
language = {en},
number = {32},
urldate = {2024-01-20},
journal = {Advanced Functional Materials},
author = {Mourino, Beatriz and Jablonka, Kevin Maik and Ortega-Guerrero, Andres and Smit, Berend},
year = {2023},
note = {\_eprint: https://onlinelibrary.wiley.com/doi/pdf/10.1002/adfm.202301594},
keywords = {covalent organic frameworks, density functional theory calculations, photocatalysis},
pages = {2301594},
}
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