Borophene-Based Three-Dimensional Porous Structures as Anode Materials for Alkali Metal-Ion Batteries with Ultrahigh Capacity
Khan, Adnan Ali
KAUST DepartmentComputational Physics and Materials Science (CPMS)
Material Science and Engineering Program
Physical Science and Engineering (PSE) Division
Online Publication Date2021-04-14
Print Publication Date2021-04-27
Embargo End Date2022-04-14
Permanent link to this recordhttp://hdl.handle.net/10754/669510
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AbstractThe 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.
CitationMuhammad, 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
SponsorsWe 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).
PublisherAmerican Chemical Society (ACS)
JournalChemistry of Materials