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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/V3C2layered heterostructure exhibits 630.320 mAh g–1Li 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/V3C2Cl2layered heterostructures can be considered as favorable cathode materials for sustainable Li-ion batteries.

Hydrogen has emerged as a green and sustainable alternative renewable energy source for fuel cells. Recently, MXenes have been proposed as versatile materials for hydrogen storage and various energy-related applications. Herein, monolayer and bilayer V2N MXenes have been studied for hydrogen storage performances through first-principles computations. The structural stability and electronic properties like bandgap and density of states of V2N MXene are first investigated using density functional theory calculations. Monolayered V2N MXene exhibits average adsorption energy between −0.80 and −0.32 eV, whereas bilayered V2N shows values between +0.27 and −0.35 eV for Y and Z adsorption sites. Further, Kubas interaction has been observed for both MXene structures at Y and Z sites through adsorption energy and projected density of states analyses. The calculated gravimetric storage capacity for monolayer and bilayer V2N is 6.86 and 5.45 wt %, respectively. All of the H2adsorbed on both monolayer and bilayer V2N MXene structures is exclusively attributed to the Kubas interaction. This finding indicates that the reversible capacity for hydrogen storage in the V2N monolayer is 6.86 wt %, while for the V2N bilayer, it is 5.45 wt %. These findings indicate that V2N MXene exhibits strong potential as a versatile material for hydrogen storage.

In this study, the electrochemical energy storage properties of V2N MXene as an electrode material for multivalent zinc (Zn2+) and calcium (Ca2+) ion rechargeable batteries have been studied using first-principles computations. Various properties like band structure, adsorption energy, diffusion kinetics, and open-circuit voltage are investigated using density functional theory. V2N MXene demonstrates metallic properties with a high structural stability and low diffusion barriers. Remarkably, Zn (976.4 mA h/g) and Ca (770.8 mA h/g)-adsorbed V2N MXene layers exhibit better storage capacity than the reported ones (517 mA h/g for zinc-intercalated CC@MnO2@Ti3C2TXand 598.63 mA h/g for calcium-intercalated V3C2/graphene). These findings make V2N MXene a highly promising cathode material for zinc and an anode material for calcium-ion batteries.