Chemically Selective Alternatives to Photoferroelectrics for Polarization-Enhanced Photocatalysis: the Untapped Potential of Hybrid Inorganic Nanotubes

Teobaldi, Gilberto (2016) Chemically Selective Alternatives to Photoferroelectrics for Polarization-Enhanced Photocatalysis: the Untapped Potential of Hybrid Inorganic Nanotubes. [Data Collection]

Data Catalogue DOI: 10.17638/datacat.liverpool.ac.uk/158

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

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

DOI:

10.17638/datacat.liverpool.ac.uk/158