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Band gap modulation of zirconium-based metal-organic frameworks by defect engineering

Marco Taddei Orcid Logo, Giulia Schukraft, Michael Warwick Orcid Logo, Davide Tiana, Matthew McPherson Orcid Logo, Daniel Jones, Camille Petit

Journal of Materials Chemistry A

Swansea University Authors: Marco Taddei Orcid Logo, Michael Warwick Orcid Logo, Matthew McPherson Orcid Logo, Daniel Jones

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DOI (Published version): 10.1039/C9TA05216J

Abstract

We report a defect-engineering approach to modulate the band gap of zirconium-based metal-organic framework UiO-66, enabled by grafting of a range of amino-functionalised benzoic acids at defective sites. Defect engineered MOFs were obtained by both post-synthetic exchange and modulated synthesis, f...

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Published in: Journal of Materials Chemistry A
ISSN: 2050-7488 2050-7496
Published: 2019
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URI: https://cronfa.swan.ac.uk/Record/cronfa51512
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first_indexed 2019-08-22T15:32:44Z
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spelling 2019-08-22T11:41:18.9335949 v2 51512 2019-08-22 Band gap modulation of zirconium-based metal-organic frameworks by defect engineering 5cffd1038508554d8596dee8b4e51052 0000-0003-2805-6375 Marco Taddei Marco Taddei true false 9fdabb7283ffccc5898cc543305475cf 0000-0002-9028-1250 Michael Warwick Michael Warwick true false 69886ed1df27345672e1a52ddee565fe 0000-0002-7529-5355 Matthew McPherson Matthew McPherson true false 88aaf2ee4c51d4405ef7f81e2e8f7bdb Daniel Jones Daniel Jones true false 2019-08-22 EEN We report a defect-engineering approach to modulate the band gap of zirconium-based metal-organic framework UiO-66, enabled by grafting of a range of amino-functionalised benzoic acids at defective sites. Defect engineered MOFs were obtained by both post-synthetic exchange and modulated synthesis, featuring band gap in the 4.1-3.3 eV range. First principle calculations suggest that shrinking of the band gap is likely due to an upward shift of the valence band energy, as a result of the presence of light-absorbing monocarboxylates. The photocatalytic properties of defect-engineered MOFs towards CO2 reduction to CO in the gas phase and degradation of Rhodamine B in water were tested, observing improved activity in both cases, in comparison to a defective UiO-66 bearing formic acid as the defect-compensating species. Journal Article Journal of Materials Chemistry A 2050-7488 2050-7496 31 12 2019 2019-12-31 10.1039/C9TA05216J COLLEGE NANME Engineering COLLEGE CODE EEN Swansea University 2019-08-22T11:41:18.9335949 2019-08-22T11:37:53.0940688 Faculty of Science and Engineering School of Aerospace, Civil, Electrical, General and Mechanical Engineering - Mechanical Engineering Marco Taddei 0000-0003-2805-6375 1 Giulia Schukraft 2 Michael Warwick 0000-0002-9028-1250 3 Davide Tiana 4 Matthew McPherson 0000-0002-7529-5355 5 Daniel Jones 6 Camille Petit 7 0051512-22082019113943.pdf taddei2019(2).pdf 2019-08-22T11:39:43.9270000 Output 1325675 application/pdf Accepted Manuscript true 2020-08-19T00:00:00.0000000 false eng
title Band gap modulation of zirconium-based metal-organic frameworks by defect engineering
spellingShingle Band gap modulation of zirconium-based metal-organic frameworks by defect engineering
Marco Taddei
Michael Warwick
Matthew McPherson
Daniel Jones
title_short Band gap modulation of zirconium-based metal-organic frameworks by defect engineering
title_full Band gap modulation of zirconium-based metal-organic frameworks by defect engineering
title_fullStr Band gap modulation of zirconium-based metal-organic frameworks by defect engineering
title_full_unstemmed Band gap modulation of zirconium-based metal-organic frameworks by defect engineering
title_sort Band gap modulation of zirconium-based metal-organic frameworks by defect engineering
author_id_str_mv 5cffd1038508554d8596dee8b4e51052
9fdabb7283ffccc5898cc543305475cf
69886ed1df27345672e1a52ddee565fe
88aaf2ee4c51d4405ef7f81e2e8f7bdb
author_id_fullname_str_mv 5cffd1038508554d8596dee8b4e51052_***_Marco Taddei
9fdabb7283ffccc5898cc543305475cf_***_Michael Warwick
69886ed1df27345672e1a52ddee565fe_***_Matthew McPherson
88aaf2ee4c51d4405ef7f81e2e8f7bdb_***_Daniel Jones
author Marco Taddei
Michael Warwick
Matthew McPherson
Daniel Jones
author2 Marco Taddei
Giulia Schukraft
Michael Warwick
Davide Tiana
Matthew McPherson
Daniel Jones
Camille Petit
format Journal article
container_title Journal of Materials Chemistry A
publishDate 2019
institution Swansea University
issn 2050-7488
2050-7496
doi_str_mv 10.1039/C9TA05216J
college_str Faculty of Science and Engineering
hierarchytype
hierarchy_top_id facultyofscienceandengineering
hierarchy_top_title Faculty of Science and Engineering
hierarchy_parent_id facultyofscienceandengineering
hierarchy_parent_title Faculty of Science and Engineering
department_str School of Aerospace, Civil, Electrical, General and Mechanical Engineering - Mechanical Engineering{{{_:::_}}}Faculty of Science and Engineering{{{_:::_}}}School of Aerospace, Civil, Electrical, General and Mechanical Engineering - Mechanical Engineering
document_store_str 1
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description We report a defect-engineering approach to modulate the band gap of zirconium-based metal-organic framework UiO-66, enabled by grafting of a range of amino-functionalised benzoic acids at defective sites. Defect engineered MOFs were obtained by both post-synthetic exchange and modulated synthesis, featuring band gap in the 4.1-3.3 eV range. First principle calculations suggest that shrinking of the band gap is likely due to an upward shift of the valence band energy, as a result of the presence of light-absorbing monocarboxylates. The photocatalytic properties of defect-engineered MOFs towards CO2 reduction to CO in the gas phase and degradation of Rhodamine B in water were tested, observing improved activity in both cases, in comparison to a defective UiO-66 bearing formic acid as the defect-compensating species.
published_date 2019-12-31T04:03:25Z
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score 11.037144

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