MXenes present unique features as materials for energy storage; however, limited interlayer distance, and structural stability with ongoing cycling limit their applications. Here, we have developed a unique method involving incorporating Nb atoms into MXene (Ti 3 C 2 ) to enhance its ability to achieve higher ionic storage and longer stability. Computational analysis using density functional theory was performed that explained the material structure, electronic structure, band structure, and density of states in atomistic detail. Nb-doped MXene showed a good charge storage capacity of 442.7 F/g, which makes it applicable in a supercapacitor. X-ray diffraction (XRD) indicated c-lattice parameter enhancement after Nb-doping in MXene (from 19.2A • to 23.4A • ), which showed the effect of the introduction of an element with a larger ionic radius (Nb). Also, the bandgap changes from 0.9 eV for pristine MXene to 0.1 eV for Nb-doped MXene, which indicates that the latter has the signature of increased conductivity due to more metallic nature, in support of the experimental results. This work presents not only the effect of doping in MXene but also helps to explain the phenomena involved in changes in physical parameters, advancing the field of energy storage based on 2D materials.

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Herein, we studied the novel and emerging group of 2D materials namely MXene along with its nanocomposites. This work entails detailed experimental as well as computational study of the electrochemical behavior of vanadium carbide (V2CTx) MXene and MnO2-V2C nanocomposite with varying percentages of MnO2. A specific capacitance of 551.8 F/g was achieved for MnO2-V2C nanocomposite in 1 M KOH electrolyte solution, which is more than two times higher than the gravimetric capacitance of 196.5 F/g obtained for V2C. The cyclic stability achieved for the MnO2-V2C nanocomposite resulted in a retentivity of 96.5% until 5000 cycles. The c-lattice parameter achieved for MXene is 22.6 Å, which was 13.01 Å for MAX phase. The nanocomposite resulted in a c-lattice parameter of 27.2 Å, which showed that the spatial distance between the MXene layers was efficiently obtained. The method of wet etching was used for the preparation of pristine MXene and the liquid phase precipitation method was opted for the synthesis of the MnO2-V2C nanocomposite. Density functional theory calculation was exercised so as to complement the experimental results and to understand the microscopic details, such as structure stability and electronic structure. The current report presents a comprehensive experimental and computational study on 2D MXenes for future energy storage applications.