Theoretical study of hydrogen storage in a truncated tetrahedron hydrocarbon
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- 作者：Shigeru Ishikawa ; Tokio Yamabe
- 刊名：Applied Physics A
- 出版年：2017
- 出版时间：February 2017
- 年：2017
- 卷：123
- 期：2
- 全文大小：
- 刊物类别：Physics and Astronomy
- 刊物主题：Condensed Matter Physics; Optical and Electronic Materials; Nanotechnology; Characterization and Evaluation of Materials; Surfaces and Interfaces, Thin Films; Operating Procedures, Materials Treatment
- 出版者：Springer Berlin Heidelberg
- ISSN：1432-0630
- 卷排序：123
文摘
A hydrocarbon molecule, having a truncated tetrahedron shape with a suitable size for the storage of a hydrogen molecule, is designed using quantum chemical methods. The molecule consists of four benzene rings bridged by six vinylene groups at the 1, 3, and 5 carbon positions of each ring, and has a stoichiometry of C36H24. The molecular geometry optimized under Td symmetry by the B3LYP/cc-pVTZ method shows no imaginary frequencies. The size of the molecular cavity, measured by the distance between opposite vinylene groups, is 8.0 Å. The cavity has four openings along each tetrahedron face. The radius of the opening is approximately 2 Å. The system interacting with a hydrogen molecule is optimized by the MP2/cc-pVTZ method. The interaction energy is evaluated by an extrapolation method through increasing the basis set size of the hydrogen molecule from the cc-pVTZ to the cc-pV6Z with counterpoise corrections. The hydrogen molecule enters the opening by overcoming an energy barrier of +730 meV and locates at the center of the cavity with a binding energy of −140 meV. The high barrier arises from the small size of the opening. The binding energy is three times larger than that of a graphite surface and may allow hydrogen storage at milder temperatures and pressures than those required with graphite.