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Theoretical prediction on net boroxene as a promising Li/Na-ion batteries anode

Novel two-dimensional (2D) electrode materials have become a new frontier for mining electrode materials for Li-ion batteries (LIBs) and Na-ion batteries (NIBs). Herein, based on first-principles calculations, we present a systematic study on the Li and Na storage behaviors in Calypso-predicted comp...

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Detalles Bibliográficos
Autores principales: Huang, Chunlai, Hu, Junping, Ouyang, Chuying
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2023
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10240170/
https://www.ncbi.nlm.nih.gov/pubmed/37284184
http://dx.doi.org/10.1039/d3ra03007e
Descripción
Sumario:Novel two-dimensional (2D) electrode materials have become a new frontier for mining electrode materials for Li-ion batteries (LIBs) and Na-ion batteries (NIBs). Herein, based on first-principles calculations, we present a systematic study on the Li and Na storage behaviors in Calypso-predicted completely flat 2D boron oxide (l-B(2)O) with large mesh pores. We start our calculations from geometrical optimization, followed by a performance evaluation of Li/Na adsorption and migration processes. Finally, the specific capacity and average open-circuit voltage are evaluated. Our study reveals that l-B(2)O has good electrical conductivity before and after Li/Na adsorption and the Li/Na diffusion barrier height and average open-circuit voltage are both low, which is beneficial to the rate performance and full-cell operation voltage, respectively. Furthermore, it suffers a small lattice change (<1.7%), ensuring good cycling performance. In particular, we find that the Li and Na theoretical specific capacities of l-B(2)O can reach up to 1068.5 mA h g(−1) and 712.3 mA h g(−1), respectively, which are almost 2–3 times higher than graphite (372 mA h g(−1)). All the above outcomes indicate that 2D l-B(2)O is a promising anode material for LIBs and NIBs.