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    Borophene-Based Three-Dimensional Porous Structures as Anode Materials for Alkali Metal-Ion Batteries with Ultrahigh Capacity

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    Type
    Article
    Authors
    Muhammad, Imran
    Younis, Umer cc
    Xie, Huanhuan cc
    Khan, Adnan Ali cc
    Khaliq, Abdul
    Samad, Abdus cc
    Schwingenschlögl, Udo cc
    Sun, Qiang cc
    KAUST Department
    Computational Physics and Materials Science (CPMS)
    Material Science and Engineering Program
    Physical Science and Engineering (PSE) Division
    Date
    2021-04-14
    Online Publication Date
    2021-04-14
    Print Publication Date
    2021-04-27
    Embargo End Date
    2022-04-14
    Submitted Date
    2021-02-12
    Permanent link to this record
    http://hdl.handle.net/10754/669510
    
    Metadata
    Show full item record
    Abstract
    The development of renewable and clean energy technologies requires the design of efficient materials for a wide variety of electrochemical applications. Using density functional theory, we design two metallic borophene-based three-dimensional (3D) porous structures (termed 3D-β12-borophene and 3D-B7P2), which are found to be dynamically, thermally, and mechanically stable. The metallicity is dominated by the B px-orbitals. The regularly distributed channels with low mass density and the intrinsic metallicity make 3D-β12-borophene (3D-B7P2) promising for anode materials with ultrahigh capacities of 1653 (1363), 1239 (993), and 619 (681) mA h g-1, low migration energy barriers of 0.55 (0.23), 0.25 (0.13), and 0.23(0.05) eV, small volume changes of 4.5 (6.3), 9.1 (6.9), and 7.4 (8.6)%, and appropriate average open-circuit voltages of 0.55 (0.52), 0.20 (0.31), and 0.27(0.24) V for Li-, Na-, and K-ions, respectively.
    Citation
    Muhammad, I., Younis, U., Xie, H., Khan, A. A., Khaliq, A., Samad, A., … Sun, Q. (2021). Borophene-Based Three-Dimensional Porous Structures as Anode Materials for Alkali Metal-Ion Batteries with Ultrahigh Capacity. Chemistry of Materials, 33(8), 2976–2983. doi:10.1021/acs.chemmater.1c00517
    Sponsors
    We acknowledge the funding from the National Natural Science Foundation of China (21973001 and 21773003) and the National Key Research and Development Program of China (2017YFA0204902). Thanks to Peking University’s high-performance computing platform for its support of supercomputing resources. The research reported in this publication was supported by funding from the King Abdullah University of Science and Technology (KAUST).
    Publisher
    American Chemical Society (ACS)
    Journal
    Chemistry of Materials
    DOI
    10.1021/acs.chemmater.1c00517
    Additional Links
    https://pubs.acs.org/doi/10.1021/acs.chemmater.1c00517
    ae974a485f413a2113503eed53cd6c53
    10.1021/acs.chemmater.1c00517
    Scopus Count
    Collections
    Articles; Physical Science and Engineering (PSE) Division; Material Science and Engineering Program; Computational Physics and Materials Science (CPMS)

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