About this Abstract |
| Meeting |
MS&T25: Materials Science & Technology
|
| Symposium
|
2D Materials: Synthesis, Properties, and Applications
|
| Presentation Title |
Ab Initio Investigation of 2D-Nb₂C and Nb₂CO₂ MXenes as High-Performance Anode Materials for Na- and Li-Ion Batteries |
| Author(s) |
Nishat Sultana, Abdullah Amin, Eric Payton, Kyun Kim Woo |
| On-Site Speaker (Planned) |
Nishat Sultana |
| Abstract Scope |
In this study, we use first-principles calculations to evaluate the performance of 2D-Nb₂C and Nb₂CO₂ MXenes as anode materials for lithium- and sodium-ion batteries. Li/Na intercalation causes electronic changes with minimal structural distortion, supported by Raman analysis. Adsorption energy calculations reveal T4 and H3 sites as energetically favorable for Nb₂C and Nb₂CO₂, respectively, with stronger adsorption in oxygen-functionalized Nb₂CO₂. Diffusion barrier studies show that Nb₂C supports faster ion transport, especially for Na, while Nb₂CO₂ offers better charge retention through higher open-circuit voltages. Bader charge analysis confirms that oxygen functionalization enhances charge transfer but increases ion migration resistance. Both materials retain metallic conductivity, aided by dominant Nb(d) states, ensuring good electron transport. While Li-based systems deliver higher theoretical capacities, Na-based systems—particularly with Nb₂C—provide a cost-effective and sustainable option. These insights underscore the importance of surface chemistry in designing next-generation 2D MXene-based anodes for efficient and scalable energy storage applications. |