Empowering lithium-ion batteries
The potential of 2D o-Al2N2 as an exceptional anode material through DFT analysis
Mohamed Agouri (Sultan Moulay Slimane University)
Ayoub Benaddi (Sultan Moulay Slimane University)
A. Elomrani (Sultan Moulay Slimane University)
N. Khossossi (TU Delft - Team Poulumi Dey)
Abderrahman Abbassi (Sultan Moulay Slimane University)
A. Hasnaoui (Sultan Moulay Slimane University)
Bouzid Manaut (Sultan Moulay Slimane University)
Souad Taj (Sultan Moulay Slimane University)
M. Driouich (Sultan Moulay Slimane University)
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Abstract
Finding an appropriate new anode material with high electrochemical performance for lithium-ion batteries (LIBs) is considered one of the significant challenges for both the academic and industrial research communities. Herein, we propose to explore the efficiency of a newly designed two-dimensional (2D) material, named orthorhombic dialuminium dinitride (o-Al2N2), as an alternative anode material for LIB systems through first-principles calculations and ab initio molecular dynamics (AIMD) simulations. The obtained results show that orthorhombic-Al2N2 exhibits a high specific capacity of 1144.2913 mAhg−1, an operating voltage around 0.575 V, and a low kinetic diffusion barrier of 0.26 eV. These results prove the suitability of the o-Al2N2 monolayer as a promising anode material for LIBs with high structural stability, strong binding energy towards lithium adsorbent, fast lithium diffusion, and a high theoretical capacity. These features rank the 2D o-Al2N2 monolayer among the best choices for the anode part of the next-generation rechargeable LIBs.