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The potential of imogolite nanotubes as (co-)photocatalysts : a linear-scaling density functional theory study
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Poli, E., Elliott, J. D., Ratcliff, Laura E., Andrinopoulos, L., Dziedzic, Jacek , Hine, Nicholas, Mostofi, Arash A., Skylaris, Chris-Kriton, Haynes, Peter D. and Teobaldi, Gilberto (2016) The potential of imogolite nanotubes as (co-)photocatalysts : a linear-scaling density functional theory study. Journal of Physics-Condensed Matter, 28 (7). 074003. doi:10.1088/0953-8984/28/7/074003 ISSN 0953-8984.
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Official URL: http://dx.doi.org/10.1088/0953-8984/28/7/074003
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 DFT-functionals 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' band-separation 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.
Item Type: | Journal Article | ||||||||
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Subjects: | Q Science > QD Chemistry | ||||||||
Divisions: | Faculty of Science, Engineering and Medicine > Science > Physics | ||||||||
Library of Congress Subject Headings (LCSH): | Photocatalysis, Density functionals, Nanotubes | ||||||||
Journal or Publication Title: | Journal of Physics-Condensed Matter | ||||||||
Publisher: | IOP Publishing | ||||||||
ISSN: | 0953-8984 | ||||||||
Official Date: | 25 January 2016 | ||||||||
Dates: |
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Volume: | 28 | ||||||||
Number: | 7 | ||||||||
Article Number: | 074003 | ||||||||
DOI: | 10.1088/0953-8984/28/7/074003 | ||||||||
Status: | Peer Reviewed | ||||||||
Publication Status: | Published | ||||||||
Access rights to Published version: | Open Access (Creative Commons) | ||||||||
Date of first compliant deposit: | 1 April 2016 | ||||||||
Date of first compliant Open Access: | 1 April 2016 | ||||||||
Funder: | Engineering and Physical Sciences Research Council (EPSRC), UK Car-Parrinello Consortium, (UKCP), Ministerstwo Nauki i Szkolnictwa Wyższego | ||||||||
Grant number: | EP/I004483/1, EP/K000225/1, EP/K013610/1, EP/J015059/1, IP2012 043972 |
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