Novel Functional Materials of Hydrogen Storage B<sub>20</sub>N<sub>24</sub>: A First-Principles Calculation

oleh: Jing Zhao, Zhongtang Huo, Shuailei Xu, Mei Xiong, Dezheng Liu, Yikun Wang, Xin Jia

Format: Article
Diterbitkan: MDPI AG 2023-06-01

Deskripsi

In this paper, a N-rich B–N polymorph named as B<sub>20</sub>N<sub>24</sub> is proposed through first-principles calculations. The stability of the B<sub>20</sub>N<sub>24</sub> polymorph at ambient conditions is confirmed using the phonon dispersion spectra and the Born stability criteria. Electronic properties calculations show that B<sub>20</sub>N<sub>24</sub> exhibits a semiconducting feature, with a 0.87 eV direct band gap derived from HSE06 functions, which is much lower than many other B–N polymorphs. Specifically, owing to its cage-like framework, B<sub>20</sub>N<sub>24</sub> may be used in hydrogen storage at a capacity of ~6.8 wt.%. The B<sub>20</sub>N<sub>24</sub> polymorph enriches the B–N system theoretically, and this polymorph is promising for use in electronic devices and hydrogen storage.