Sc2CX (X=N2, ON, O2) MXenes as a promising anode material: A first-principles study

MXenes’ tunable properties make them excellent candidates for many applications in future nanoelectronics. In this work, we explore the suitability of Sc[Formula: see text]CX (X=N[Formula: see text], ON, O[Formula: see text]) MXenes to act as the active anode materials in Na-ion based batteries (NIBs) by means of ab initio simulations. After analyzing the structural and elastic properties of all the possible models to evaluate the energetically favorable N and O functionalization sites, our calculations show that both Sc[Formula: see text]CON and Sc[Formula: see text]CN[Formula: see text] present a clear metallic character, making them potential candidates as anode materials. The investigation of the most relevant features for anode performance, such as the adsorption and diffusion of Na atoms, the intrinsic capacity, the open circuit voltage, and the storage capacity, shows that both systems are serious alternatives to the most common 2D materials currently employed in alkali metal batteries. In particular, Sc[Formula: see text]CN[Formula: see text] presents better diffusion behavior thanks to the absence of Na clustering on its surface, with optimal diffusion barriers comparable to other 2D materials, such as MoN[Formula: see text], while the values of diffusion barriers for Sc[Formula: see text]CON are at least three times smaller than those found for other anode candidates. Similarly, while the capacity of Sc[Formula: see text]CON is close to the one reported for 2D Sc[Formula: see text]C, Sc[Formula: see text]CN[Formula: see text] possesses a power density more than twice higher than the ones of 2D materials, such as Sc[Formula: see text]C, graphite, and MoS[Formula: see text]. Our results, thus, confirm the urge for further experimental exploration of the MXene Sc[Formula: see text]CX (X=N[Formula: see text], ON, O[Formula: see text]) family as anode material in NIBs.