Origin of reactivity diversity of lattice oxygen in titanates

Abstract

Titanates are an important class of materials for energy conversion, storage and environmental remediation. The lattice oxygen chemical reactivity is critically important for their performance. The chemical reactivity of lattice oxygen is diverse and difficult to be experimentally elucidated. In this regard, the DFT simulations are performed to investigate the reactivity of lattice oxygen via the electronic property calculations. The results demonstrate that the distinctive lattice oxygen atoms possess diversified electronic structures that strongly affect their chemical reactivity. The obtained electronic properties of oxygen atoms are determined by their coordination number while the surrounding environment also has subtle influences.