Sukhanova Ekaterina V, Manakhov Anton M, Kovalskii Andrey, Al-Qasim Abdulaziz S, Popov Zakhar I
Emanuel Institute of Biochemical Physics RAS, 119334, 4 Kosigin St., Moscow, Russia.
Aramco Innovations LLC, Aramco Research Center, Moscow, Russia.
Phys Chem Chem Phys. 2024 Oct 2;26(38):24894-24900. doi: 10.1039/d4cp02466d.
The use of hexagonal boron nitride (h-BN) as a material for hydrogen storage is attributed to its ability to accommodate atomic and molecular hydrogen. However, the low diffusion barrier of molecular hydrogen within the h-BN structure does not fully explain the long-term stability of hydrogen bubbles observed in experimental work [L. He, H. Wang, L. Chen, X. Wang, H. Xie, C. Jiang, C. Li, K. Elibol, J. Meyer, K. Watanabe, T. Taniguchi, Z. Wu, W. Wang, Z. Ni, X. Miao, C. Zhang, D. Zhang, H. Wang and X. Xie, , 2019, , 2815, https://doi.org/10.1038/s41467-019-10660-9]. Another unresolved inquiry is the method by which hydrogen infiltrates the h-BN layer in a perpendicular direction. In this study, we conducted a comprehensive examination of several aspects that can impact the permeation of hydrogen in the h-BN structure. We employed DFT within the rPBE (DFT-D3(0)) functional to suggest a process for the penetration of atomic hydrogen through the h-BN sheet along the normal direction by sequential hydrogen passivation.
将六方氮化硼（h-BN）用作储氢材料归因于其容纳原子氢和分子氢的能力。然而，分子氢在h-BN结构内的低扩散势垒并不能完全解释在实验工作中观察到的氢气泡的长期稳定性[L. 何，H. 王，L. 陈，X. 王，H. 谢，C. 江，C. 李，K. 埃利博尔，J. 迈耶，K. 渡边，T. 谷口，Z. 吴，W. 王，Z. 倪，X. 苗，C. 张，D. 张，H. 王和X. 谢，，2019，，2815，https://doi.org/10.1038/s41467-019-10660-9]。另一个未解决的问题是氢以垂直方向渗透h-BN层的方式。在本研究中，我们对可能影响氢在h-BN结构中渗透的几个方面进行了全面研究。我们采用rPBE（DFT-D3(0)）泛函内的密度泛函理论（DFT）来提出通过连续氢钝化使原子氢沿法线方向穿过h-BN片层的渗透过程。
