Knowledge-Driven Design and Lab-Based Evaluation of B-doped TiO<inf>2</inf> Photocatalysts for Ammonia Synthesis

Liu, C; Hao, D; Ye, J; Ye, S; Zhou, F; Xie, H; Qin, G; Xu, J; Liu, J; Li, S; Sun, C

Knowledge-Driven Design and Lab-Based Evaluation of B-doped TiO<inf>2</inf> Photocatalysts for Ammonia Synthesis

Liu, C Hao, D Ye, J Ye, S Zhou, F Xie, H Qin, G Xu, J Liu, J Li, S Sun, C

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Publisher:: WILEY-V C H VERLAG GMBH
Publication Type:: Journal Article
Citation:: Advanced Energy Materials, 2023, 13, (8)
Issue Date:: 2023-02-24

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Field	Value	Language
dc.contributor.author	Liu, C
dc.contributor.author	Hao, D
dc.contributor.author	Ye, J
dc.contributor.author	Ye, S
dc.contributor.author	Zhou, F
dc.contributor.author	Xie, H
dc.contributor.author	Qin, G
dc.contributor.author	Xu, J
dc.contributor.author	Liu, J
dc.contributor.author	Li, S
dc.contributor.author	Sun, C
dc.date.accessioned	2024-05-20T02:12:36Z
dc.date.available	2024-05-20T02:12:36Z
dc.date.issued	2023-02-24
dc.identifier.citation	Advanced Energy Materials, 2023, 13, (8)
dc.identifier.issn	1614-6832
dc.identifier.issn	1614-6840
dc.identifier.uri	http://hdl.handle.net/10453/179042
dc.description.abstract	The room-temperature nitrogen reduction reaction (NRR) is of paramount significance for both the fertilizer industry and fundamental catalysis science. To produce ammonia from water, air, and sunlight, the photocatalytic NRR is targeted to significantly release the energy and environmental pressure associated with the current Habor–Bosch process. In this context, herein, the knowledge-driven design of boron-doped TiO2 is demonstrated as a photocatalyst for the nitrogen reduction reaction. Among 54 catalysts in the reported library, anatase TiO2(101) modified by boron doping is identified as an exceptional NRR catalyst with strong visible-light absorption (bandgap 1.92 eV) and excellent reactivity with a small thermodynamic barrier (0.44 eV) as well as a high turnover frequency (1.08 × 10−5 s−1 site−1). Experimentally, the predictions of this work are validated using a B-doped TiO2 nanosheet, achieving ammonia production with a yield of 3.35 mg h−1 g−1 under simulated sunlight irradiation, which significantly renews the performance record for Ti-based photocatalyst for the NRR. This work highlights the importance of dual active site catalysts for nitrogen activation and reduction and demonstrates the capacity of knowledge-driven catalyst design.
dc.language	English
dc.publisher	WILEY-V C H VERLAG GMBH
dc.relation.ispartof	Advanced Energy Materials
dc.relation.isbasedon	10.1002/aenm.202204126
dc.rights	info:eu-repo/semantics/closedAccess
dc.subject	0303 Macromolecular and Materials Chemistry, 0912 Materials Engineering, 0915 Interdisciplinary Engineering
dc.subject.classification	3403 Macromolecular and materials chemistry
dc.subject.classification	4016 Materials engineering
dc.title	Knowledge-Driven Design and Lab-Based Evaluation of B-doped TiO<inf>2</inf> Photocatalysts for Ammonia Synthesis
dc.type	Journal Article
utslib.citation.volume	13
utslib.for	0303 Macromolecular and Materials Chemistry
utslib.for	0912 Materials Engineering
utslib.for	0915 Interdisciplinary Engineering
pubs.organisational-group	University of Technology Sydney
pubs.organisational-group	University of Technology Sydney/Faculty of Engineering and Information Technology
pubs.organisational-group	University of Technology Sydney/Faculty of Engineering and Information Technology/School of Civil and Environmental Engineering
utslib.copyright.status	closed_access	*
dc.date.updated	2024-05-20T02:12:35Z
pubs.issue	8
pubs.publication-status	Published
pubs.volume	13
utslib.citation.issue	8

Abstract:

The room-temperature nitrogen reduction reaction (NRR) is of paramount significance for both the fertilizer industry and fundamental catalysis science. To produce ammonia from water, air, and sunlight, the photocatalytic NRR is targeted to significantly release the energy and environmental pressure associated with the current Habor–Bosch process. In this context, herein, the knowledge-driven design of boron-doped TiO2 is demonstrated as a photocatalyst for the nitrogen reduction reaction. Among 54 catalysts in the reported library, anatase TiO2(101) modified by boron doping is identified as an exceptional NRR catalyst with strong visible-light absorption (bandgap 1.92 eV) and excellent reactivity with a small thermodynamic barrier (0.44 eV) as well as a high turnover frequency (1.08 × 10−5 s−1 site−1). Experimentally, the predictions of this work are validated using a B-doped TiO2 nanosheet, achieving ammonia production with a yield of 3.35 mg h−1 g−1 under simulated sunlight irradiation, which significantly renews the performance record for Ti-based photocatalyst for the NRR. This work highlights the importance of dual active site catalysts for nitrogen activation and reduction and demonstrates the capacity of knowledge-driven catalyst design.

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http://hdl.handle.net/10453/179042