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

Dağ, Tuğçe Sevinç
Sürücü, Gökhan
Gencer, Ayşenur
Sürücü, Özge
Özel, Faruk
Çiftçi, Yasemin
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Advanced Theory and Simulations
This study investigates the photocatalytic water splitting performance for NixW6Se8 (x = 1, 2, 3, 4) 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 NixW6Se8 (x = 1, 2, 3, 4) 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.
Open Access, Published by Advanced Theory and Simulations,, Dag, Y. Ciftci, Department of Physics Gazi University Ankara 06500, Türkiye, G. Surucu, Department of Energy Systems Engineering Gazi University Ankara 06500, Türkiye, A. Gencer, Department of Physics Karamanoglu Mehmetbey University, Karaman 70200, Türkiye, O. Surucu, Department of Electrical and Electronics Engineering, Atilim University, Ankara 06836, Türkiye,F. Ozel, Department of Metallurgical and Materials Engineering, Karamanoglu Mehmetbey University, Karaman 70200, Türkiye.
Chevrel phases, density functional theory, dynamical stability, electronic properties, mechanical stability, photocatalytic water splitting