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

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

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 sp...

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Bibliographic Details
Main Authors: Jing Zhao, Zhongtang Huo, Shuailei Xu, Mei Xiong, Dezheng Liu, Yikun Wang, Xin Jia
Format: Article
Language:English
Published: MDPI AG 2023-06-01
Series:Crystals
Subjects:
first-principles calculations
B–N compounds
N-rich B–N polymorphs
functional materials
hydrogen storage
Online Access:https://www.mdpi.com/2073-4352/13/7/1029

Internet

https://www.mdpi.com/2073-4352/13/7/1029

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