| Autor: |
Sukhanova EV; Emanuel Institute of Biochemical Physics RAS, 119334, 4 Kosigin St., Moscow, Russia. zipcool@bk.ru., Manakhov AM; Aramco Innovations LLC, Aramco Research Center, Moscow, Russia., Kovalskii A; Aramco Innovations LLC, Aramco Research Center, Moscow, Russia., Al-Qasim AS; EXPEC ARC, Saudi Aramco, Dhahran, Saudi Arabia., Popov ZI; Emanuel Institute of Biochemical Physics RAS, 119334, 4 Kosigin St., Moscow, Russia. zipcool@bk.ru.; Plekhanov Russian University of Economics, 117997, 36 Stremyanny per., Moscow, Russia. |
| Jazyk: |
angličtina |
| Zdroj: |
Physical chemistry chemical physics : PCCP [Phys Chem Chem Phys] 2024 Oct 02; Vol. 26 (38), pp. 24894-24900. Date of Electronic Publication: 2024 Oct 02. |
| DOI: |
10.1039/d4cp02466d |
| Abstrakt: |
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. |
| Databáze: |
MEDLINE |
| Externí odkaz: |
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