title: Chemically Selective Alternatives to Photoferroelectrics for Polarization-Enhanced Photocatalysis: The Untapped Potential of Hybrid Inorganic Nanotubes.
abstract: 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.
authors.affiliation: Stephenson Institute for Renewable Energy and Department of Chemistry University of Liverpool Liverpool L69 3BX UK.
authors.forename: Joshua D
authors.initials: JD
authors.lastname: Elliott
authors.affiliation: Stephenson Institute for Renewable Energy and Department of Chemistry University of Liverpool Liverpool L69 3BX UK.
authors.forename: Emiliano
authors.initials: E
authors.lastname: Poli
authors.affiliation: Stephenson Institute for Renewable Energy and Department of Chemistry University of Liverpool Liverpool L69 3BX UK.
authors.forename: Ivan
authors.initials: I
authors.lastname: Scivetti
authors.affiliation: The Thomas Young Centre for Theory and Simulation of Materials Imperial College London London SW7 2AZ UK.
authors.forename: Laura E
authors.initials: LE
authors.lastname: Ratcliff
authors.affiliation: The Thomas Young Centre for Theory and Simulation of Materials Imperial College London London SW7 2AZ UK.
authors.forename: Lampros
authors.initials: L
authors.lastname: Andrinopoulos
authors.affiliation: School of Chemistry University of Southampton Southampton SO17 1BJUK; Faculty of Applied Physics and Mathematics Gdansk University of Technology Gdansk 80 233 Poland.
authors.forename: Jacek
authors.initials: J
authors.lastname: Dziedzic
authors.affiliation: Department of Physics University of Warwick Coventry CV4 7AL UK.
authors.forename: Nicholas D M
authors.initials: ND
authors.lastname: Hine
authors.affiliation: The Thomas Young Centre for Theory and Simulation of Materials Imperial College London London SW7 2AZ UK.
authors.forename: Arash A
authors.initials: AA
authors.lastname: Mostofi
authors.affiliation: School of Chemistry University of Southampton Southampton SO17 1BJ UK.
authors.forename: Chris-Kriton
authors.initials: CK
authors.lastname: Skylaris
authors.affiliation: The Thomas Young Centre for Theory and Simulation of Materials Imperial College London London SW7 2AZ UK.
authors.forename: Peter D
authors.initials: PD
authors.lastname: Haynes
authors.affiliation: Stephenson Institute for Renewable Energy and Department of Chemistry University of Liverpool Liverpool L69 3BX UK.
authors.forename: Gilberto
authors.initials: G
authors.lastname: Teobaldi
keywords: chemical separation; ferroelectrics; hybrid inorganic nanotubes; linear‐scaling density functional theory; photocatalysis