Structural and Electronic Properties of Na₂Ti₃O₇ and H₂Ti₃O₇

Abstract

Hydrogen and sodium titanates have attracted interest as possible photocatalysts for energy conversion, storage, and environmental remediation. Here, first‐principles calculations based on density functional theory (DFT) have been carried out to study their crystal and electronic structures, their exfoliation behavior, and defect formation. In the hydrogen titanate, half of the hydrogen forms water in the stoichiometric compound, and the crystal cell has a lower symmetry with respect to its sodium counterpart. H 2 Ti 3 O 7 and Na 2 Ti 3 O 7 have electronic gaps of 2.96 and 3.13 eV, respectively. Hydrogen and sodium vacancies are the defects with the lowest formation energies, making these compounds p‐type semiconductors. Oxygen vacancy formation is suppressed with respect to titanium dioxide. Finally, the two compounds have a low surface energy, promoting exfoliation of the bulk and the formation of 2D materials and nanotubes.