TY - JOUR
T1 - Borophene-Based Three-Dimensional Porous Structures as Anode Materials for Alkali Metal-Ion Batteries with Ultrahigh Capacity
AU - Muhammad, Imran
AU - Younis, Umer
AU - Xie, Huanhuan
AU - Khan, Adnan Ali
AU - Khaliq, Abdul
AU - Samad, Abdus
AU - Schwingenschlögl, Udo
AU - Sun, Qiang
N1 - 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).
PY - 2021/4/14
Y1 - 2021/4/14
N2 - 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.
AB - 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.
UR - http://hdl.handle.net/10754/669510
UR - https://pubs.acs.org/doi/10.1021/acs.chemmater.1c00517
UR - http://www.scopus.com/inward/record.url?scp=85105062932&partnerID=8YFLogxK
U2 - 10.1021/acs.chemmater.1c00517
DO - 10.1021/acs.chemmater.1c00517
M3 - Article
SN - 1520-5002
VL - 33
SP - 2976
EP - 2983
JO - Chemistry of Materials
JF - Chemistry of Materials
IS - 8
ER -
