چكيده به لاتين
The development of electric energy-based technologies has significantly increased the importance of electric energy storage, among which supercapacitors represent one of the key solutions. Supercapacitors are energy storage devices characterized by high power density, rapid charge/discharge rates, and long cycle life, making them ideal for applications requiring high output power over short periods. However, the low energy density of traditional electrodes has limited their performance. To overcome this limitation, it is essential to develop new electrode materials with high surface area, excellent electrical conductivity, and suitable charge storage capacity. MXenes, a class of two-dimensional nanomaterials derived from transition metal carbides, carbonitrides, and nitrides, exhibit remarkable properties such as large surface area, high metallic conductivity, and rapid redox activity, making them suitable materials for energy storage electrodes. However, the synthesis of MXenes poses challenges due to the complex synthesis process and the presence of numerous functional groups that can be attached to their surfaces, which complicates their application in supercapacitors. In this study, we employed quantum mechanical calculations using density functional theory (DFT) approximations to investigate the effect of functional group adsorption on the quantum and supercapacitive capacities of MXenes with the general formula Zr2C. The study was conducted within a potential range of -1.2 to +1.2 volts. Accordingly, within the negative potential range of ionic/organic electrolytes, MXene Zr2CS2 and subsequently Zr2CBr2 exhibited the highest quantum capacity. In the negative potential range of aqueous electrolyte, MXene Zr2CS2 and then Zr2CF2 showed the highest quantum capacity. In the positive potential range of aqueous electrolyte, MXene Zr2CBr2 followed by Zr2CCl2 demonstrated the highest quantum capacity. Finally, within the positive potential range of ionic/organic electrolytes, MXene Zr2CO2 and subsequently Zr2CBr2 exhibited the highest quantum capacity.Thus, quantum mechanical computational studies on MXenes have opened new pathways for the development of supercapacitors, allowing us to explore their capabilities without experimental synthesis. However, further experimental studies are necessary to validate the computational findings and optimize the performance of MXene-based supercapacitors.
