Black Phosphorus/V3C2 MXene Layered Heterostructure as a Sustainable Cathode Material for Li-Ion Battery: An Ab Initio Study

Abstract

Layered heterostructures have been recognized as next generation cathode materials for ion batteries owing to their high mobility and ion loading capability. Herein, we report black phosphorus (BP)/MXene layered heterostructures (BP/V3C2, BP/V3C2N2, BP/V3C2O2, and BP/V3C2Cl2) and their computational investigation for Li-ion battery. First-principles calculations have been carried out for Li ion intercalation followed by computing open-circuit voltage (ranges from 1.08 to 2.17 V for BP/V3C2, 3.78 to 1.79 V for BP/V3C2N2, 2.97 to 2.04 V for BP/V3C2O2, and 1.84 to 2.12 V for BP/V3C2Cl2), adsorption energy (−1.87 eV per Li atom for BP/V3C2, −2.49 eV per Li-atom for BP/V3C2N2, −2.25 eV per Li atom for BP/V3C2O2, and −1.92 eV per Li-atom for BP/V3C2Cl2), and diffusion barrier. Notably, the optimized BP/V3C2 layered heterostructure exhibits 630.320 mAh g–1 Li storage capacity which is significantly higher than the earlier reported 2D cathode materials. Our simulated results indicate that BP/V3C2, BP/V3C2N2, BP/V3C2O2, and BP/V3C2Cl2 layered heterostructures can be considered as favorable cathode materials for sustainable Li-ion batteries.