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| Format: | Preprint |
| Veröffentlicht: |
2025
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| Online-Zugang: | https://arxiv.org/abs/2502.11781 |
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| _version_ | 1866912233969156096 |
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| author | Tong, Yangwu Yang, Yong |
| author_facet | Tong, Yangwu Yang, Yong |
| contents | We study the desorption mechanism of hydrogen isotopes from graphene surface using first-principles calculations, with focus on the effects of quantum tunneling. At low temperatures, quantum tunneling plays a dominant role in the desorption process of both hydrogen monomers and dimers. In the case of dimer desorption, two types of mechanisms, namely the traditional one-step desorption in the form of molecules (molecular mechanism), and the two-step desorption in the form of individual atoms (atomic mechanism) are studied and compared. For the ortho-dimers, the dominant desorption mechanism is found to switch from the molecular mechanism to the atomic mechanism above a critical temperature, which is respectively ~ 300 K and 200 K for H and D. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2502_11781 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Quantum Tunneling Enhanced Hydrogen Desorption from Graphene Surface: Atomic versus Molecular Mechanism Tong, Yangwu Yang, Yong Materials Science Mesoscale and Nanoscale Physics We study the desorption mechanism of hydrogen isotopes from graphene surface using first-principles calculations, with focus on the effects of quantum tunneling. At low temperatures, quantum tunneling plays a dominant role in the desorption process of both hydrogen monomers and dimers. In the case of dimer desorption, two types of mechanisms, namely the traditional one-step desorption in the form of molecules (molecular mechanism), and the two-step desorption in the form of individual atoms (atomic mechanism) are studied and compared. For the ortho-dimers, the dominant desorption mechanism is found to switch from the molecular mechanism to the atomic mechanism above a critical temperature, which is respectively ~ 300 K and 200 K for H and D. |
| title | Quantum Tunneling Enhanced Hydrogen Desorption from Graphene Surface: Atomic versus Molecular Mechanism |
| topic | Materials Science Mesoscale and Nanoscale Physics |
| url | https://arxiv.org/abs/2502.11781 |