Exploring h-BN as a hydrogen conductor and depository

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, Nat. Commun., 2019, 10, 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.