Open AccessChemically Selective Alternatives to Photoferroelectrics for Polarization‐Enhanced Photocatalysis: The Untapped Potential of Hybrid Inorganic Nanotubes
Author(s) -
Elliott Joshua D.,
Poli Emiliano,
Scivetti Ivan,
Ratcliff Laura E.,
Andrinopoulos Lampros,
Dziedzic Jacek,
Hine Nicholas D. M.,
Mostofi Arash A.,
Skylaris ChrisKriton,
Haynes Peter D.,
Teobaldi Gilberto
Publication year - 2017
Publication title -
advanced science
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.388
H-Index - 100
ISSN - 2198-3844
DOI - 10.1002/advs.201600153
Subject(s) - library science , engineering , engineering physics , operations research , computer science
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.