Boron nitride substrate-induced reversible hydrogen storage in bilayer solid matrix via interlayer spacing

详细信息	查看全文 | 推荐本文 |

• 作者：Gaofeng Zhao^a ; ^{zgf@henu.edu.cn} ; Yue Li^a ; Chunsheng Liu^b ; ^c ; Yinliang Wang^a ; Jianmin Sun^a ; Yuzong Gu^d ; Yuanxu Wang^a ; Zhi Zeng^b ; ^c
• 关键词：Hydrogen storage ; Bilayer boron nitride sheets ; Interlayer distance ; Graphene/BN heterobilayers
• 刊名：International Journal of Hydrogen Energy
• 出版年：2012
• 期刊代码：42_03603199
• 类别：ch
• 出版时间：June, 2012
• 卷：37
• 期：12
• 页码：9677-9687
• 文件大小：1618 K

摘要

By using first-principles methods, we perform a theoretical investigation of adsorption of hydrogen molecules between bilayer solid matrix layers (bilayer boron nitride sheets (BBN) and graphene/boron nitride heterobilayers (GBN)) with variable interlayer distance (ILD). We find that the H₂ adsorption energy has a minimum by expanding the interlayer spacing, along with further interlayer expansion, arising from many H₂ binding states and electrostatic interaction induced by the polar nature of B-N bonds. To determine if successive addition of H₂ molecules is indeed possible using the minimal H₂ adsorption energy as the reference state, we then simulate the hydrogen storage capacity of BBN and GBN with different stacking types, and find that the GBN with Bernal stacking is superior for reversible hydrogen storage. Up to eight H₂ molecules can be adsorbed with the average adsorption energy of 鈭?.20聽eV/H₂, corresponding to 鈭?.69聽wt%hydrogen uptake.