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The B3S monolayer as a high-capacity anode material for sodium-ion batteries: First-principles density functional theory approach

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Abstract

Electrode materials with appropriate mechanical, electronic and structural attributes are prerequisites for next generation renewable energy technology. An essential stage in development of batteries to achieve superior performance is selecting an appropriate anode material. In this research, application of B3S monolayer for anode materials has been investigated employing first-principles-based DFT. For B3S monolayer, as an anode material, it is anticipated to have high performance with a low sodium diffusion barrier (Ea < 0.45 eV), low open-circuit voltage (OCV∼0.12 V), and high storage capacity (1855 mA h g−1). In addition, metallicity of B3S monolayer has been maintained at the end of Na adsorption, which reveals a favorable battery operating cycle and electrical conductivity. Our findings elucidate that these outstanding attributes cause B3S monolayer to be an attractive option for anode materials in sodium-ion batteries (NIBs).

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Authors and Affiliations

  1. Faculty of Pharmacy, Middle East University, Amman, 11831, Jordan

    Mohamed J. Saadh

  2. Applied Science Research Center, Applied Science Private University, Amman, Jordan

    Mohamed J. Saadh

  3. Division of Medical and Industrial Materials Science, Department of Applied Sciences, University of Technology, Baghdad, Iraq

    Manal A. Abbood

  4. Department of Civil Engineering, Faculty of Engineering, Isra University, P.O. Box 22, Amman, 11622, Jordan

    Abdelmajeed Adam Lagum

  5. Department of Electronics and Communication Engineering, GLA University, Mathura, 281406, India

    Anjan Kumar

  6. Refrigeration and Air-Conditioning Technical Engineering Department, College of Technical Engineering, The Islamic University, Najaf, Iraq

    Salema K. Hadrawi

  7. Department of Computer Engineering Technology, Al Kitab University, Altun Kopru, Kirkuk, 00964, Iraq

    A. H. Shather

  8. Collage of Dentistry, National University of Science and Technology, Nasiriyah, Dhi Qar, Iraq

    Ali Abdulhasan Kadhim

  9. Department of Building and Construction Techniques Engineering, Al-Mustaqbal University, College, Hilla, 51001, Iraq

    Ali Majdi

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  1. Mohamed J. Saadh
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MJS, MAA, AAL: Conceptualization, Methodology, Software, Writing, Conceptualization, Methodology, Management and responsibility for the research activity planning and execution; AK, SKH, AHS: Methodology, Software, Writing—review & editing; AAK, AM: Writing—original draft, Methodology, Software, review & editing.

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Saadh, M.J., Abbood, M.A., Lagum, A.A. et al. The B3S monolayer as a high-capacity anode material for sodium-ion batteries: First-principles density functional theory approach. Theor Chem Acc 142, 128 (2023). https://doi.org/10.1007/s00214-023-03070-0

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