Imperial College London
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Professor Peter Haynes

Central Faculty, Office of the Provost

Vice-Provost (Education and Student Experience)
 
 
 
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Contact

 

p.haynes Website

 
 
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Assistant

 

Mrs Anushka Patel +44 (0)20 7594 6070

 
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Location

 

409Faculty BuildingSouth Kensington Campus

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Summary

 

Publications

Citation

BibTex format

@article{Poli:2016:7/074003,
author = {Poli, E and Elliott, JD and Ratcliff, LE and Andrinopoulos, L and Dziedzic, J and Hine, NDM and Mostofi, AA and Skylaris, C-K and Haynes, PD and Teobaldi, G},
doi = {7/074003},
journal = {Journal of Physics-Condensed Matter},
title = {The potential of imogolite nanotubes as (co-)photocatalysts: a linear-scaling density functional theory study},
url = {http://dx.doi.org/10.1088/0953-8984/28/7/074003},
volume = {28},
year = {2016}
}
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RIS format (EndNote, RefMan)

TY  - JOUR
AB  - 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.
AU  - Poli,E
AU  - Elliott,JD
AU  - Ratcliff,LE
AU  - Andrinopoulos,L
AU  - Dziedzic,J
AU  - Hine,NDM
AU  - Mostofi,AA
AU  - Skylaris,C-K
AU  - Haynes,PD
AU  - Teobaldi,G
DO  - 7/074003
PY  - 2016///
SN  - 1361-648X
TI  - The potential of imogolite nanotubes as (co-)photocatalysts: a linear-scaling density functional theory study
T2  - Journal of Physics-Condensed Matter
UR  - http://dx.doi.org/10.1088/0953-8984/28/7/074003
UR  - http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000368793200004&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=1ba7043ffcc86c417c072aa74d649202
UR  - http://hdl.handle.net/10044/1/33040
VL  - 28
ER  -
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