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Polymorph engineering of TiO2: demonstrating how absolute reference potentials are determined by local coordination

DOI: 10.1021/acs.chemmater.5b00230 DOI Help

Authors: John Buckeridge (University College London) , Keith T. Butler (University of Bath) , C. Richard A. Catlow (University College London) , Andrew J. Logsdail (University College London) , David O. Scanlon (University College London; Diamond Light Source) , Stephen A. Shevlin (University College London) , Scott M. Woodley (University College London) , Alexey A. Sokol (University College London) , Aron Walsh (University College London)
Co-authored by industrial partner: No

Type: Journal Paper
Journal: Chemistry Of Materials , VOL 27 (11) , PAGES 3844 - 3851

State: Published (Approved)
Published: June 2015

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.

Journal Keywords: Electrical energy; Ionization; Ions; Minerals; Oxides

Diamond Keywords: Batteries; Lithium-ion

Subject Areas: Chemistry, Materials

Technical Areas:

Added On: 12/01/2016 12:54

Discipline Tags:

Energy Storage Energy Physical Chemistry Energy Materials Chemistry Materials Science Chemical Engineering Engineering & Technology

Technical Tags: