Abstract:When it is asked, “where can refractory metals be used?,” the possible shortest answer is, “where cannot they be used?” The uses of refractory‐metal‐based compounds in research and industry are too many to be enumerated; nevertheless, some outstanding examples are briefly mentioned here. Essentially, chalcogenide forms of refractory metals are preferred in the fabrication of high‐performance structures. Therefore, expanding the current studies that usually focus on tungsten‐ and molybdenum‐based structures to … Show more
“…[10] Research is ongoing to identify a photocatalyst that has visible light absorption, high economic efficiency, high stability, a suitable band gap, and convenient redox potential levels. [11] For this purpose, several materials, including ternary oxides, metal chalcogenides, carbon-based materials, etc., [12,13] have been considered as alternatives; nevertheless, none possess all the necessary requirements for an efficient photocatalyst. Among these materials, CuInS 2 is considered for the photocatalytic water splitting with its superior properties as suitable band gap, environment friendly elements, etc.…”
This study investigates the photocatalytic water splitting performance for 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 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.
“…[10] Research is ongoing to identify a photocatalyst that has visible light absorption, high economic efficiency, high stability, a suitable band gap, and convenient redox potential levels. [11] For this purpose, several materials, including ternary oxides, metal chalcogenides, carbon-based materials, etc., [12,13] have been considered as alternatives; nevertheless, none possess all the necessary requirements for an efficient photocatalyst. Among these materials, CuInS 2 is considered for the photocatalytic water splitting with its superior properties as suitable band gap, environment friendly elements, etc.…”
This study investigates the photocatalytic water splitting performance for 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 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.
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