MXene/PPy nanocomposite as an electrode material for high-capacity Na-ion batteries investigated from first principle calculation

•The energy storage properties of MXene/PPy nanocomposite have been investigated using DFT.•The Na ion in the MXene/PPy nanocomposite has high adsorption energy of −0.44 eV.•The MXene/PPy nanocomposite displays a bandgap of 0.02.•The PDOS shows the orbitals responsible for the metallic nature of the nanocomposites.•The MXene/PPy nanocomposite might be a promising Na-ion electrode material for use in a battery.