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

1 Scopus citations

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.
Original languageEnglish (US)
Pages (from-to)2976-2983
Number of pages8
JournalChemistry of Materials
Volume33
Issue number8
DOIs
StatePublished - Apr 14 2021

ASJC Scopus subject areas

  • Materials Chemistry
  • Chemical Engineering(all)
  • Chemistry(all)

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