Computational and experimental studies of the wide bandgap semiconductors NH4TiOF3 and (NH4)2TiOF4

As the topotactic synthetic precursor of the ubiquitous functional semiconductor anatase TiO2, ammonium fluoroxotitanates, such as NH4TiOF3 and (NH4)(2)TiOF4, have received lots of research interest as synthetic precursors. However, few of the existing studies focus on their properties and possible applications on their own. To fill this gap, both NH4TiOF3 and (NH4)(2)TiOF4 were studied in this work experimentally by material characterization and computationally via DFT calculations. Electronic structures of both materials from experimental and computational perspectives were mutually supportive. Based on these, immobilised NH4TiOF3 was preliminarily tested as a UV photocatalyst for dye degradation. Reasonable photocatalytic activities were observed.

Automated summary

Ammonium fluoroxotitanates, such as NH4TiOF3 and (NH4)2TiOF4, are considered as topotactic synthetic precursors of the functional semiconductor anatase TiO2. However, their properties and potential applications have not been thoroughly studied. In this work, NH4TiOF3 and (NH4)2TiOF4 were experimentally and computationally characterized, and their electronic structures were found to be consistent. Furthermore, immobilized NH4TiOF3 exhibited promising photocatalytic activity in UV dye degradation.