Insights into Nb2C and Nb2CO2 as high-performance anodes for sodium- and lithium-ion batteries: An ab initio investigation (2504.08953v1)

Abstract: In this study, we employ first-principles density functional theory (DFT) calculations to investigate the electrochemical properties of Nb2C and Nb2CO2 MXenes as potential anode materials for sodium-ion (SIBs) and lithium-ion batteries (LIBs). Our findings reveal that Li and Na intercalation primarily modifies the electronic properties of Nb2C without inducing significant structural distortions, as indicated by Raman intensity variations. Adsorption energy calculations show that the T4 and H3 sites are the most favorable for metal intercalation, with Nb2CO2 exhibiting stronger adsorption due to oxygen functionalization. We find that Nb2C offers lower diffusion barriers, especially for Na ions, making it a promising candidate for fast-charging SIBs. In contrast, Nb2CO2 enhances charge retention through stronger electrostatic interactions but introduces higher migration resistance. Electronic structure analysis confirms the metallic nature of both MXenes, ensuring efficient electron transport. Open-circuit voltage (OCV) calculations indicate that Nb2CO2 exhibits higher OCV values than Nb2C, highlighting the role of surface functionalization in tuning electrochemical performance. Our study suggests that, while Li-based systems achieve slightly higher theoretical capacities, Na-based systems exhibit comparable performance, reinforcing the viability of sodium-ion batteries as a cost-effective alternative. Overall, our results demonstrate that Nb2C is better suited for rapid ion transport, whereas Nb2CO2 offers enhanced charge retention. These insights provide a foundation for the optimization of MXene-based electrodes for next-generation high performance energy storage applications.