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Special Issue:
SPECIAL TOPIC — Celebrating the 100th Anniversary of Physics Discipline of Xiamen University
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| SPECIAL TOPIC—Celebrating the 100th Anniversary of Physics Discipline of Xiamen University |
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Hydrogen diffusion in C1' phase clathrate hydrate |
| Zixuan Song(宋姿璇)1, Ziyue Zhou(周子岳)1, Yanwen Lin(林演文)1, Qiao Shi(石桥)1, Yongchao Hao(郝勇超)1, Yuequn Fu(付越群)2, Zhisen Zhang(张志森)1,†, and Jianyang Wu(吴建洋)1,3,‡ |
1 Department of Physics, Research Institute for Biomimetics and Soft Matter, Jiujiang Research Institute and Fujian Provincial Key Laboratory for Soft Functional Materials Research, Xiamen University, Xiamen 361005, China;
2 PoreLab, the Njord Centre, Department of Physics, University of Oslo, Oslo 0313, Norway;
3 NTNU Nanomechanical Laboratory, Norwegian University of Science and Technology(NTNU), Trondheim 7491, Norway |
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Abstract Recently, a new phase C$_{1}'$ H$_{2}$ hydrate was experimentally identified. In this work, the diffusive behaviors of H$_{2}$ in C$_{1}'$ phase clathrate hydrate are explored using classic molecular dynamics (MD) simulations. It reveals that the cage occupancy by H$_{2}$ molecule negligibly influences the C$_{1}'$ phase clathrate structure but greatly dictates the diffusion coefficient of H$_{2}$ molecule. Due to the small cage size and small windows connecting the neighboring cages in C$_{1}'$ phase clathrate, non-occupancy of the neighboring cages is demanded to enable the diffusion of H$_{2}$ molecule that is primarily dominated by hopping mechanism. Moreover, the analysis of diffusive free energy landscape reveals lower energy barrier of H$_{2}$ molecule in C$_{1}'$ phase clathrate hydrate than that of other gases in conventional clathrate hydrates, and that H$_{2}$ molecule travels through the windows between neighboring cages with preferential molecular orientation. This study provides critical physical insights into the diffusion behaviors of H$_{2}$ in the C$_{1}'$ phase clathrate hydrate, and implies that the C$_{1}'$ clathrate hydrate is a promising solid structure for the next-generation H$_{2}$ storage.
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Received: 16 February 2023
Revised: 28 March 2023
Accepted manuscript online: 16 April 2023
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PACS:
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66.30.Pa
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(Diffusion in nanoscale solids)
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88.30.R-
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(Hydrogen storage)
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91.50.Hc
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(Gas and hydrate systems)
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47.11.Mn
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(Molecular dynamics methods)
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| Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 12172314, 11772278, and 11904300), the Jiangxi Provincial Outstanding Young Talents Program (Grant No. 20192BCBL23029), the Fundamental Research Funds for the Central Universities (Xiamen University: Grant Nos. 20720210025 and 20720220023), the Research Council of Norway (Grant No. 262644), and the 111 project (Grant No. B16029). |
Corresponding Authors:
Zhisen Zhang, Jianyang Wu
E-mail: zhangzs@xmu.edu.cn;jianyang@xmu.edu.cn
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Cite this article:
Zixuan Song(宋姿璇), Ziyue Zhou(周子岳), Yanwen Lin(林演文), Qiao Shi(石桥), Yongchao Hao(郝勇超),Yuequn Fu(付越群), Zhisen Zhang(张志森), and Jianyang Wu(吴建洋) Hydrogen diffusion in C1' phase clathrate hydrate 2023 Chin. Phys. B 32 066602
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