Theoretical Investigation of V₃C₂ MXene as Prospective High-Capacity Anode Material for Metal-Ion (Li, Na, K, and Ca) Batteries

Abstract

Two-dimensional (2D) transition-metal carbides (MXenes) as electrode materials have attracted much attention because of their excellent energy storage properties and electrical conductivity. In this work, we study the properties of the V3C2 MXene anode for metal-ion (Li, Na, K, and Ca) batteries by means of density functional theory computations. Based on our calculated results, V3C2 exhibits excellent properties such as structural stability, good electrical conductivity, fast charge–discharge rates, and high theoretical storage capacity. In particular, owing to its low diffusion barrier (0.04 eV for Li, 0.02 eV for Na, 0.01 eV for K, and 0.04 eV for Ca) and high storage capacity (606.42 mA h g–1 for both Li and Na, 269.86 mA h g–1 for K, and 539.71 mA h g–1 for Ca), V3C2 monolayers are predicted to be promising anode materials especially for lithium-ion batteries and sodium-ion batteries. Our work provides a new avenue for the design of novel 2D materials for energy applications.

Recent Advances and Promise of MXene‐Based Nanostructures for High‐Performance Metal Ion Batteries

“…[79] Theoretical calculations of Ca storage on V 3 C 2 MXene nanosheets revealed their high capacity of 539.71 mAh g −1 with a small Ca 2+ diffusion barrier of 0.04 eV, which was slightly lower than the value of 606.42 mAh g −1 for Li + storage. [118] Furthermore, the calcium intercalation into MXene/graphene heterostructures, such as Ti 2 CO 2 /graphene and V 2 CO 2 /graphene were demonstrated for promising calcium storage performance. [97] Although the theoretical results suggest the great potential of MXenes for calcium storage, more experimental results are highly needed to evaluate the real feasibility of MXene for CIBs, during which the rational design of MXene-based CIBs could learn from the experiences of MXene-based LIBs, SIBs, and PIBs.…”

MXene‐Based Anodes for Metal‐Ion Batteries

“…Many of these effects, while significant, are not seen experimentally due to the unavoidable mixing of O, OH and F terminations, and the practical effects that altering the surface groups will often have on battery performance are with regard to facilitating high rate intercalation and adsorption, and the modulation of electrode voltage and/or capacity. While other MXenes show comparable theoretical performance, Ti 3 C 2 is by far the most studied and well understood. Bare Ti 3 C 2 has proven to be the most ideal for energy storage with a number of ions, exhibiting higher theoretical capacities, lower intercalation potentials, and faster ion diffusion than its terminated derivatives.…”

Hierarchical Lamellar‐Structured MnO2@graphene for High Performance Li, Na and K ion Batteries

“…The sizes of Li + , Na + , K + are different, which have a linear relationship with the maximum adatom content and capacities for them [35] . Moreover, the diffusion and migration barriers of the ions are not the same [36–37] . All these factors result in their different performance during cycling.…”