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Evaluating the potential of planar checkerboard lattice Cu2N monolayer as anode material for lithium and sodium-ion batteries using first-principles methods
Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science.ORCID iD: 0000-0002-4507-2759
Nottingham Ningbo China Beacons of Excellence Research and Innovation Institute, University of Nottingham Ningbo China, Ningbo, China.
Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science.ORCID iD: 0000-0003-3455-2877
2024 (English)In: Applied Surface Science, ISSN 0169-4332, E-ISSN 1873-5584, Vol. 654, article id 159474Article in journal (Refereed) Published
Abstract [en]

We present first-principles insights into the electrical and electrochemical properties of Cu2N, a newly synthesized two-dimensional material that features a planar, checkerboard lattice structure [Hu et al., Nano Lett. 2023, 23 (12), 5610–5616]. We evaluate the suitability of monolayer Cu2N as an anode material for Li and Na-ion batteries by examining its storage capacity, diffusion barrier, open-circuit voltage (OCV), volume expansion, and the impact of defects on its electrochemical performance. The monolayer Cu2N demonstrates a storage capacity of 379.88 mAh.g−1 for both Li and Na, comparable to that of commercial graphite for Li (372 mAh.g−1) and significantly higher for Na (less than 35 mAh.g−1). The migration barriers for Li and Na are found to be 0.1 eV and 0.01 eV, respectively, substantially lower than those theoretically reported for commercial anodes TiO2 (0.4–1.0 eV) and graphite (∼0.4 eV), which imply that monolayer Cu2N demonstrates excellent charge/discharge capabilities. Moreover, the volume growth of monolayer Cu2N is 4.14 % with maximal Li adsorption, which is 2.4 times less than graphite. The analysis of vacancy defects reveals a significant enhancement in the binding energies of Li and Na atoms, accompanied by minimal changes in diffusion barriers. Since monolayer Cu2N has already been successfully synthesized, these findings would pave the way for large-scale experimental fabrication of monolayer Cu2N as a battery anode.

Place, publisher, year, edition, pages
Elsevier B.V. , 2024. Vol. 654, article id 159474
Keywords [en]
Anode material, Checkerboard lattice, Density functional theory calculations, High stability, Metal-ion batteries, Monolayer Cu2N, Ultra-low diffusion barrier
National Category
Condensed Matter Physics Materials Chemistry
Research subject
Applied Physics
Identifiers
URN: urn:nbn:se:ltu:diva-104178DOI: 10.1016/j.apsusc.2024.159474ISI: 001173957100001Scopus ID: 2-s2.0-85183453929OAI: oai:DiVA.org:ltu-104178DiVA, id: diva2:1834618
Funder
Knut and Alice Wallenberg FoundationThe Kempe Foundations
Note

Validerad;2024;Nivå 2;2024-04-03 (hanlid);

Full text license: CC BY

Available from: 2024-02-05 Created: 2024-02-05 Last updated: 2024-11-20Bibliographically approved

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Sufyan, AliLarsson, J. Andreas

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