2D/2D Molybdenum Sulfo Selenides/Black Phosphorus Heterostructures for Supercapacitors and Light‐Driven Hydrogen Generation Applications

Abstract 2D transition metal dichalcogenide alloys are considered as the promising duo for energy storage and catalyst for light‐driven energy conversion applications due to their novel physicochemical properties. However, heterostructuring with other 2D materials is an effective strategy to enhance the charge storage kinetics as well as comprehensive spectral light response and efficient charge separation. Herein, Molybdenum sulfo selenide (MoSSe)/black phosphorous (BP) heterostructure is synthesized by a one‐pot solvothermal technique, and energy storage and conversion efficiency are characterized. Interestingly, the fabricated symmetric supercapacitor based on the MoSSe/BP hybrid shows an exceptional capacitance of 230 mF cm⁻² with an excellent energy density of 31.9 µWh cm⁻² and a power density of 805.7 µW cm⁻². To validate the experimental findings, Density Functional Theory (DFT) computational simulations are carried out concurrently. The lower diffusion energy barrier for electrolytic ions, in the case of hybrid MoSSe/BP compared to pristine MoSSe, supports the higher charge storage performance. Finally, MoSSe/BP nanocomposites' photocatalytic hydrogen evolution reaction (HER) performance is evaluated under 400 W of UV–vis light, with eosin Y dye acting as a sensitizer and triethanolamine acting as a sacrificial agent. The MoSSe/BP nanocomposite exhibits the maximum photocatalytic HER activity of 5718 µmol h⁻¹ g⁻¹, greater than the bare MoSSe nanostructure.