Borophene-Based Three-Dimensional Porous Structures as Anode Materials for Alkali Metal-Ion Batteries with Ultrahigh Capacity
Type
ArticleAuthors
Muhammad, ImranYounis, Umer

Xie, Huanhuan

Khan, Adnan Ali

Khaliq, Abdul
Samad, Abdus

Schwingenschlögl, Udo

Sun, Qiang

KAUST Department
Computational Physics and Materials Science (CPMS)Material Science and Engineering Program
Physical Science and Engineering (PSE) Division
Date
2021-04-14Online Publication Date
2021-04-14Print Publication Date
2021-04-27Embargo End Date
2022-04-14Submitted Date
2021-02-12Permanent link to this record
http://hdl.handle.net/10754/669510
Metadata
Show full item recordAbstract
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.1c00517Sponsors
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 MaterialsAdditional Links
https://pubs.acs.org/doi/10.1021/acs.chemmater.1c00517ae974a485f413a2113503eed53cd6c53
10.1021/acs.chemmater.1c00517