Nb-Doped MXene With Enhanced Energy Storage Capacity and Stability

Area of Science:

• Materials Science
• Electrochemistry
• Computational Materials Science

Background:

• MXenes, like titanium carbide (Ti3C2), offer unique properties for energy storage applications.
• However, limited interlayer spacing and poor cycling stability hinder their widespread use.

Purpose of the Study:

• To enhance the ionic storage capacity and structural stability of MXenes for energy storage.
• To investigate the effects of niobium (Nb) atom incorporation into Ti3C2 MXene.

Main Methods:

• Computational analysis using density functional theory (DFT) to study material structure, electronic structure, band structure, and density of states.
• Experimental characterization using X-ray diffraction (XRD) to analyze structural changes.

Main Results:

• Nb-doped MXene exhibited a charge storage capacity of 442.7 F/g, suitable for supercapacitor applications.
• XRD analysis revealed an increase in the c-lattice parameter from 19.2 Å to 23.4 Å after Nb doping, attributed to the larger ionic radius of Nb.
• The bandgap decreased from 0.9 eV for pristine MXene to 0.1 eV for Nb-doped MXene, indicating enhanced conductivity due to a more metallic nature.

Conclusions:

• Niobium doping is an effective strategy to improve the performance of MXenes for energy storage.
• The study provides insights into the atomistic mechanisms behind the enhanced physical properties of doped MXenes.
• This research advances the development of 2D materials for next-generation energy storage devices.