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

This study investigates the photocatalytic water splitting performance for N i x W 6 S e 8 ( = 1 , 2 3 4 ) ${\mathrm{N}}{{\mathrm{i}}_{\mathrm{x}}}{{\mathrm{W}}_6}{\mathrm{S}}{{\mathrm{e}}_8}\;( {x 1, 2, 3, 4} )$ Chevrel phases with chemical formula MxMo6Ch8, where M is a metal and Ch chalcogen, being 0, or 4. Density Functional Theory (DFT) used to ${\mathrm{N}}{{\mathrm{i}}_{\mathrm{x}}}{{\mathrm{W}}_6}{\mathrm{S}}{{\mathrm{e}}_8}{\mathrm{\;}}( phases, which includes earth-abundant elements this specific as an essential consideration splitting. The electronic properties are calculated NiW6Se8 Ni2W6Se8 compounds thermodynamical, mechanical, dynamic stabilities. For splitting, band gaps below 1.23 eV excluded, conduction valence levels determined examine reduction oxidation potentials efficient water-splitting materials. An examination of selected gaps, along levels, reveals that suitable both reactions; whereas, convenient material only reaction. first attempt, far literature reveals, in detail identify compound