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

Imran Muhammad, Umer Younis, Huanhuan Xie, Adnan Ali Khan, Abdul Khaliq, Abdus Samad, Udo Schwingenschlögl, Qiang Sun

Research output: Contribution to journalArticlepeer-review

19 Scopus citations


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.
Original languageEnglish (US)
Pages (from-to)2976-2983
Number of pages8
JournalChemistry of Materials
Issue number8
StatePublished - Apr 14 2021

Bibliographical note

KAUST Repository Item: Exported on 2021-06-11
Acknowledgements: 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).

ASJC Scopus subject areas

  • Materials Chemistry
  • General Chemical Engineering
  • General Chemistry


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