Experimental and theoretical studies on cobalt ruthenium phosphate structure optimization towards supercapacitor application

Recent studies have given indications that nanoarchitectured binary transition metal phosphates can act as potential supercapacitor (SC) electrode materials due to their exceptional energy storage capacity and remarkable electrochemical stability. However, the highly amorphous nature or broad X-ray diffraction peaks of metal phosphates put a limit on the structural optimization of these materials. We demonstrate a combined experimental and theoretical study leading to an optimized cobalt-ruthenium phosphate (CRP) structure for high-performance SC application. The material structure was optimized by detailed density functional theory (DFT) calculations, including the Bader charge analysis, DOS, and PDOS, revealed the lattice and volume expansion, reduced band gap, and improved conductivity of the cobalt phosphate lattice by including ruthenium in the cobalt phosphate. These predictions are verified with experimental band gap and high-resolution transmission electron microscope plane image indexing. Further, the CRP was developed by potentiostatic deposition onto the carbon cloth substrate. The flexible CRP electrode exhibited a high specific capacitance of 1258 F g⁻¹ (943.5C g⁻¹) in the aqueous 2 M KOH electrolyte. The asymmetric SC device (CRP//activated carbon) has exhibited an excellent specific energy of ∼59 Wh kg⁻¹ at a specific power of ∼751 W kg⁻¹.