Back to Search Start Over

The potential of imogolite nanotubes as (co-)photocatalysts: a linear-scaling density functional theory study.

Authors :
Poli E
Elliott JD
Ratcliff LE
Andrinopoulos L
Dziedzic J
Hine ND
Mostofi AA
Skylaris CK
Haynes PD
Teobaldi G
Source :
Journal of physics. Condensed matter : an Institute of Physics journal [J Phys Condens Matter] 2016 Feb 24; Vol. 28 (7), pp. 074003. Date of Electronic Publication: 2016 Jan 25.
Publication Year :
2016

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.

Details

Language :
English
ISSN :
1361-648X
Volume :
28
Issue :
7
Database :
MEDLINE
Journal :
Journal of physics. Condensed matter : an Institute of Physics journal
Publication Type :
Academic Journal
Accession number :
26808452
Full Text :
https://doi.org/10.1088/0953-8984/28/7/074003