Accurate prediction of hydrogen storage capacity of small boron nitride nanocages by dispersion corrected semi-empirical PM6-DH2 method
详细信息 查看全文
- 作者：Armağan Kinal ; armagan.kinal@ege.edu.tr" class="auth_mail" title="E-mail the corresponding author ; Sinan Sayhan
- 关键词：Boron nitride nanocages ; Hydrogen storage ; Endohedral doping ; Semi-empirical methods ; PM7 and PM6-DH2 ; Density functional theory
- 刊名：International Journal of Hydrogen Energy
- 出版年：2016
- 出版时间：5 January 2016
- 年：2016
- 卷：41
- 期：1
- 页码：392-400
- 全文大小：2294 K
文摘
- •
Endohedral H2 storage of several BN nanocages was computationally determined.
- •
PM6-DH2 performs as accurately as ωB97X-D and it is very much faster.
- •
Endohedral H2 storage capacity of B96N96 is found to be12.01 wt%.
- •
B24N24 and B48N48 are rather durable against H2 doping.
- •
BN nanocages are good candidate for hydrogen storage materials.