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

Journal of Physics. Condensed Matter : an Institute of Physics Journal
E PoliG Teobaldi

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.

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Citations

May 24, 2018·Nature Communications·Geoffrey MonetPascale Launois
Dec 3, 2016·The Journal of Chemical Physics·James C WomackChris-Kriton Skylaris
Jan 26, 2016·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Natalia Martsinovich
Jul 28, 2021·The Journal of Physical Chemistry Letters·Joshua D ElliottPaolo Umari
Aug 10, 2021·Langmuir : the ACS Journal of Surfaces and Colloids·Giuseppe CavallaroErwan Paineau
Oct 9, 2018·Langmuir : the ACS Journal of Surfaces and Colloids·Pierre PicotAntoine Thill

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