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

Poli, E, Elliott, JD, Ratcliff, LE, Andrinopoulos, L, Dziedzic, J, Hine, NDM, Mostofi, AA, Skylaris, C-K, Haynes, PD and Teobaldi, G ORCID: 0000-0001-6068-6786 (2016) The potential of imogolite nanotubes as (co-)photocatalysts: a linear-scaling density functional theory study. JOURNAL OF PHYSICS-CONDENSED MATTER, 28 (7). 074003-.

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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:	Article
Uncontrolled Keywords:	photocatalysis, inorganic nanotubes, imogolite nanotubes, linear-scaling density functional theory
Depositing User:	Symplectic Admin
Date Deposited:	11 Apr 2016 16:16
Last Modified:	15 Dec 2022 11:54
DOI:	10.1088/0953-8984/28/7/074003
Related URLs:	Author Publisher
URI:	https://livrepository.liverpool.ac.uk/id/eprint/3000230