Investigation of Tungsten-Based Seleno-Chevrel Compounds with Different Compositions for Efficient Water Splitting

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Dag T. S., Sürücü G., Gencer A., Surucu O., Ozel F., Ciftci Y.

Advanced Theory and Simulations, vol.6, no.11, 2023 (SCI-Expanded) identifier

  • Publication Type: Article / Article
  • Volume: 6 Issue: 11
  • Publication Date: 2023
  • Doi Number: 10.1002/adts.202300336
  • Journal Name: Advanced Theory and Simulations
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Compendex, INSPEC
  • Keywords: Chevrel phases, density functional theory, dynamical stability, electronic properties, mechanical stability, photocatalytic water splitting
  • Gazi University Affiliated: Yes


This study investigates the photocatalytic water splitting performance for (Formula presented.) Chevrel phases with the chemical formula MxMo6Ch8, where M is a metal and Ch is a chalcogen, with x being 0, 1, 2, 3, or 4. Density Functional Theory (DFT) is used to study the (Formula presented.) Chevrel phases, which includes earth-abundant elements for this specific study as an essential consideration for photocatalytic water splitting. The electronic properties are calculated for the NiW6Se8 and Ni2W6Se8 compounds with thermodynamical, mechanical, and dynamic stabilities. For photocatalytic water splitting, the band gaps below 1.23 eV are excluded, and the conduction and valence band levels are determined to examine the reduction and oxidation potentials for efficient photocatalytic water-splitting materials. An examination of the selected band gaps, along with the conduction and valence band levels, reveals that NiW6Se8 is suitable for both reduction and oxidation reactions; whereas, Ni2W6Se8 is a convenient material only for the reduction reaction. This is the first attempt, as far as the literature reveals, to study Chevrel phases in detail and to identify a suitable compound for photocatalytic water splitting.