Study of pristine and functionalized VC and MoC MXenes as novel electrode material for supercapacitors.

The quantum capacitance (QC) of pristine and functionalized molybdenum carbide and vanadium carbide MXenes is determined using density functional theory to investigate their suitability as supercapacitor electrodes. The calculations are performed using Synopsys ATK package with PBE functional under generalized gradient approximation keeping the energy cut off at 540 eV and k-point sampling at 12 × 12 × 1. The calculated QC at Fermi level in case of VC and MoC exhibit extremely high values of 3465.