Alternative structure of TiO2 with higher energy valence band edge

TL;DR

This paper introduces a novel TiO2 anatase structure with a higher energy valence band, improving water splitting efficiency, and suggests potential realization in black TiO2.

Contribution

It proposes an alternative TiO2 structure with enhanced valence band alignment and explores feasible routes for its synthesis, including possible connection to black TiO2.

Findings

Higher valence band maximum achieved

Unique structural distortion identified

Potential synthesis route proposed

Abstract

We propose an alternative structure of TiO2 anatase that has a higher energy oxygen p-like valence band maximum than the pristine TiO2 anatase and thus has a much better alignment with the water splitting levels. This alternative structure is unique when considering a large subspace of possible structural distortions of TiO2 anatase. We propose two routes towards this state and argue that one of them might have been realized in the recently discovered so-called black TiO2.