Empowering lithium-ion batteries

Agouri, M.; Benaddi, A.; Elomrani, A.; Khossossi, N.; Abbassi, A.; Hasnaoui, A.; Manaut, B.; Taj, S.; Driouich, M.

Empowering lithium-ion batteries

The potential of 2D o-Al2N2 as an exceptional anode material through DFT analysis

Journal article (2024)

Authors

M. Agouri Sultan Moulay Slimane University

A. Benaddi Sultan Moulay Slimane University

A. Elomrani Sultan Moulay Slimane University

N. Khossossi Team Poulumi Dey - Mechanical, Maritime and Materials Engineering

A. Abbassi Sultan Moulay Slimane University

A. Hasnaoui Sultan Moulay Slimane University

B. Manaut Sultan Moulay Slimane University

S. Taj Sultan Moulay Slimane University

M. Driouich Sultan Moulay Slimane University

Research Group

Team Poulumi Dey (Mechanical, Maritime and Materials Engineering) (TU Delft)

DFT Lithium-ion battery Electrochemical properties O-AlN Two dimensional materials

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Published Date

2024

Language

English

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Faculty

Mechanical, Maritime and Materials Engineering

Department

Materials Science and Engineering

Research Group

Team Poulumi Dey

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.

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