Arc Synthesis, Crystal Structure, and Photoelectrochemistry of Copper(I) Tungstate

Miguel Tayar Galante, Aleksandar Živković, Jéssica Costa Alvim, Cinthia Cristina Calchi Kleiner, Márcio Sangali, S. F. Rebecca Taylor, Adam J. Greer, Christopher Hardacre, Krishnan Rajeshwar, Rubens Caram, Rodnei Bertazzoli, Robin T. Macaluso, Nora H. de Leeuw, Claudia Longo

Research output: Contribution to journalArticlepeer-review

13 Citations (Scopus)
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Abstract

A little-studied p-type ternary oxide semiconductor, copper(I) tungstate (Cu2WO4), was assessed by a combined theoretical/experimental approach. A detailed computational study was performed to solve the long-standing debate on the space group of Cu2WO4, which was determined to be triclinic P1. Cu2WO4 was synthesized by a time-efficient, arc-melting method, and the crystalline reddish particulate product showed broad-band absorption in the UV–visible spectral region, thermal stability up to ∼260 °C, and cathodic photoelectrochemical activity. Controlled thermal oxidation of copper from the Cu(I) to Cu(II) oxidation state showed that the crystal lattice could accommodate Cu2+ cations up to ∼260 °C, beyond which the compound was converted to CuO and CuWO4. This process was monitored by powder X-ray diffraction and X-ray photoelectron spectroscopy. The electronic band structure of Cu2WO4 was contrasted with that of the Cu(II) counterpart, CuWO4 using spin-polarized density functional theory (DFT). Finally, the compound Cu2WO4 was determined to have a high-lying (negative potential) conduction band edge underlining its promise for driving energetic photoredox reactions.
Original languageEnglish
Pages (from-to)32865-32875
Number of pages11
JournalACS Applied Materials & Interfaces
Volume13
Early online date12 Jul 2021
DOIs
Publication statusPublished (in print/issue) - 21 Jul 2021

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