Teobaldi, Gilberto (2016) Chemically Selective Alternatives to Photoferroelectrics for Polarization-Enhanced Photocatalysis: the Untapped Potential of Hybrid Inorganic Nanotubes. [Data Collection]
Collection description
Linear-scaling Density Functional Theory simulation of methylated imogolite nanotubes (NTs) elucidates the interplay between wall-polarization, bands separation, charge-transfer excitation, and tunable electrostatics inside and outside the NT-cavity. The results suggest that integration of polarization-enhanced selective photocatalysis and chemical separation into one overall dipole-free material should be possible. Strategies are proposed to increase the NT polarization for maximally enhanced electron-hole separation.
| Keywords: | photocatalysis, photo-ferroelectrics, chemical separation, hybrid inorganic nanotubes, linear-scaling density functional theory |
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| Divisions: | Faculty of Science and Engineering > School of Physical Sciences |
| Depositing User: | Gilberto Teobaldi |
| Date Deposited: | 13 Jul 2016 10:17 |
| Last Modified: | 13 Jul 2016 10:18 |
| URI: | http://datacat.liverpool.ac.uk/id/eprint/158 |
