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Polymorph Engineering of TiO2: Demonstrating How Absolute Reference Potentials Are Determined by Local Coordination

Buckeridge, J; Butler, KT; Catlow, CRA; Logsdail, AJ; Scanlon, DO; Shevlin, SA; Woodley, SM; ... Walsh, A; + view all (2015) Polymorph Engineering of TiO2: Demonstrating How Absolute Reference Potentials Are Determined by Local Coordination. Chemistry of Materials , 27 (11) pp. 3844-3851. 10.1021/acs.chemmater.5b00230. Green open access

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Abstract

We report that the valence and conduction band energies of TiO2 can be tuned over a 4 eV range by varying the local coordination environments of Ti and O. We examine the electronic structure of eight known polymorphs and align their ionization potential and electron affinity relative to an absolute energy reference, using an accurate multiscale quantum-chemical approach. For applications in photocatalysis, we identify the optimal combination of phases to enhance activity in the visible spectrum. The results provide a coherent explanation for a wide range of phenomena, including the performance of TiO2 as an anode material for Li-ion batteries, allow us to pinpoint hollandite TiO2 as a new candidate transparent conducting oxide, and serve as a guide to improving the efficiency of photo-electrochemical water splitting through polymorph engineering of TiO2.

Type: Article
Title: Polymorph Engineering of TiO2: Demonstrating How Absolute Reference Potentials Are Determined by Local Coordination
Open access status: An open access version is available from UCL Discovery
DOI: 10.1021/acs.chemmater.5b00230
Publisher version: http://dx.doi.org/10.1021/acs.chemmater.5b00230
Language: English
Additional information: This document is the Accepted Manuscript version of a Published Work that appeared in final form in Chemistry of Materials, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see http://dx.doi.org/10.1021/acs.chemmater.5b00230
UCL classification: UCL
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry
URI: https://discovery.ucl.ac.uk/id/eprint/1468831
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