Nb 2 C and Nb 2 CO 2 MXenes as Anodes in Li-Ion Batteries: A Comparative Study by First-Principles Calculations

The new generation of Li-ion batteries is based on integrating 2D materials into the electrodes to increase the energy density while reducing the charging time and size. The two-dimensional transition metal carbide or nitride (MXene) materials offer ideal electronic properties, such as metallic beha...

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Published in:ACS omega 2024-07, Vol.9 (26), p.28903-28911
Main Authors: Santoy-Flores, Raúl, Fernández-Escamilla, Héctor Noe, Páez-Ornelas, José Israel, Perez-Tijerina, Eduardo G, Guerrero-Sánchez, Jonathan, Ponce-Pérez, Rodrigo, Takeuchi, Noboru, Moreno-Armenta, Ma Guadalupe
Format: Article
Language:English
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Summary:The new generation of Li-ion batteries is based on integrating 2D materials into the electrodes to increase the energy density while reducing the charging time and size. The two-dimensional transition metal carbide or nitride (MXene) materials offer ideal electronic properties, such as metallic behavior, low energy barriers for Li-ion diffusion, and structural stability. This study focuses on Nb C and Nb CO MXenes, which have shown promising Li-storage capacity, especially the oxidized phase. By using density functional theory (DFT) and thermodynamic criteria, we studied the Li intercalation process in both MXenes. The results show that the Li intercalation process in the oxidized phase is more stable. Also, the Li diffusion barriers are 35 and 250 meV for the bare and oxidized phase, due to the strong interaction between Li ions and O functional groups. Nb C and Nb CO MXenes deliver a maximum gravimetric theoretical capacity of 275 and 233.26 mA h/g, respectively, with a stable performance.
ISSN:2470-1343
2470-1343
DOI:10.1021/acsomega.4c03603