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The potential of imogolite nanotubes as (co-)photocatalysts: a linear-scaling density functional theory study
Abstract
We report a linear-scaling density functional theory (DFT) study of the structure, wall-polarization absolute band-alignment and optical absorption of several, recently synthesized, open-ended imogolite (Imo) nanotubes (NTs), namely single-walled (SW) aluminosilicate (AlSi), SW aluminogermanate (AlGe), SW methylated aluminosilicate (AlSi-Me), and double-walled (DW) AlGe NTs. Simulations with three different semi-local and dispersion-corrected DFTfunctionals reveal that the NT wall-polarization can be increased by nearly a factor of four going from SW-AlSi-Me to DW-AlGe. Absolute vacuum alignment of the NT electronic bands and comparison with those of rutile and anatase TiO2 suggest that the NTs may exhibit marked propensity to both photo-reduction and hole-scavenging. Characterization of the NTs’ bandseparation and optical properties reveal the occurrence of (near-)UV inside–outside charge-transfer excitations, which may be effective for electron–hole separation and enhanced photocatalytic activity. Finally, the effects of the NTs’ wall-polarization on the absolute alignment of electron and hole acceptor states of interacting water (H2O) molecules are quantified and discussed.
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Authors (10)
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E Poli
- University of Liverpool Department of Chemistry
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J Elliott
- University of Liverpool Department of Chemistry
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L Ratcliff
- Imperial College London Thomas Young Centre for Theory and Simulation of Materials
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L Andrinopoulos
- Imperial College London Thomas Young Centre for Theory and Simulation of Materials
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Nicholas Hine
- University of Warwick Department of Physics
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Arash Mostofi
- Imperial College London Thomas Young Centre for Theory and Simulation of Materials
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C-K Skylaris
- University of Southampton School of Chemistry
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Peter Haynes
- Imperial College London Thomas Young Centre for Theory and Simulation of Materials
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G Teobaldi
- University of Liverpool Department of Chemistry
Cite as
Full text
- Publication version
- Accepted or Published Version
- DOI:
- Digital Object Identifier (open in new tab) 10.1088/0953-8984/28/7/074003
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Details
- Category:
- Articles
- Type:
- artykuł w czasopiśmie wyróżnionym w JCR
- Published in:
-
JOURNAL OF PHYSICS-CONDENSED MATTER
no. 28,
edition 7,
pages 1 - 18,
ISSN: 0953-8984 - Language:
- English
- Publication year:
- 2016
- Bibliographic description:
- Poli E., Elliott J., Ratcliff L., Andrinopoulos L., Dziedzic J., Hine N., Mostofi A., Skylaris C., Haynes P., Teobaldi G.: The potential of imogolite nanotubes as (co-)photocatalysts: a linear-scaling density functional theory study// JOURNAL OF PHYSICS-CONDENSED MATTER. -Vol. 28, iss. 7 (2016), s.1-18
- DOI:
- Digital Object Identifier (open in new tab) 10.1088/0953-8984/28/7/074003
- Verified by:
- Gdańsk University of Technology
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