Experimental and Computational Study of MoS2-CeO2@MXene Hybrid Material for Energy Storage Applications

The paper includes the synthesis and characterization of a new ternary composite electrode material based on MXene (Ti3C2Tx), Molybdenum Disulfide (MoS2), and Cerium Oxide (CeO2) nanoparticles for supercapacitor applications. The heterostructure was prepared by a hydrothermal technique with a 1:1:1 ratio, ensuring a well-integrated heterostructure. The successful anchoring and uniform distribution of MoS2 and CeO2 on the layered MXene matrix were confirmed by structural and morphological analysis using X-ray diffraction (XRD) and scanning electron microscopy (SEM). Electrochemical performance measurements such as cyclic voltammetry (CV), galvanostatic charge–discharge (GCD), and electrochemical impedance spectroscopy (EIS) were used to collectively show that the composite has a higher specific capacitance of 1220 F g−1 at 1 A g−1, good cycling stability of 90, and content retention at 5K cycles. A negative binding energy, calculated using Complementary Density Functional Theory (DFT), shows strong interfacial interaction and the structural stability of the composite. Moreover, the analysis of the Density of States (DOS) showed indicators of metallic-like behavior due to the interaction of Ti-d, Mo-d, and Ce-f orbitals, which largely reduces the energy barrier to the flow of electrons. These findings demonstrate the synergistic nature of high conductivity by MXene, pseudocapacitance by the metal oxides/sulfides, and improved redox performance, and thus make the MoS2-CeO2 @ MXene hybrid an attractive target in the next generation of energy storage devices.