Unleashing the Electrocatalytic Performance of Non-Stoichiometric Copper Selenide Phases for Water Splitting

Realizing a single step synthesis protocol for conducting the Cu0.87Se phase in nanosheet form deals with an exciting yet unmapped target demanding a simple procedure. In this pursuit, the current study defines a molecular template approach for hexagonal phase Cu0.87Se nanosheets (NSs) by heat-up of a new and structurally characterized precursor, {Cu(2-SeC4H3N2)}4, in oleylamine (OAm), while agglomerated cubic phase Cu1.8Se nanoparticles (NPs) was produced when the same precursor was pyrolyzed. Subsequently, both the precursor and the nanostructures were identified by a number of characterization tools such as single crystal/powder X-ray diffraction (XRD), energy dispersive spectroscopy (EDS), field emission scanning electron microscopy (FE-SEM), transmission electron microscopy (TEM), and diffuse reflectance spectroscopy (DRS). Moreover, all the nanostructures were evaluated for their prospects as catalysts for water splitting. Furthermore, periodic density functional theory (DFT) studies were performed to explore the catalytic water oxidation reaction over the Cu0.87Se and CuSe surfaces along with the restructured CuO surface.