Theoretical study of hydrogen storage in a truncated triangular pyramid molecule consisting of pyridine and benzene rings bridged by vinylene groups
| Autor: | Tokio Yamabe, Tetsushi Nemoto, Shigeru Ishikawa |
|---|---|
| Rok vydání: | 2018 |
| Předmět: |
Materials science
Hydrogen 020209 energy chemistry.chemical_element 02 engineering and technology General Chemistry 021001 nanoscience & nanotechnology Ring (chemistry) Hydrogen storage chemistry.chemical_compound Crystallography chemistry Truncated tetrahedron Molecular vibration Pyridine 0202 electrical engineering electronic engineering information engineering Molecule General Materials Science 0210 nano-technology Benzene |
| Zdroj: | Applied Physics A. 124 |
| ISSN: | 1432-0630 0947-8396 |
| Popis: | Hydrogen storage in a truncated triangular pyramid molecule C33H21N3, which consists of three pyridine rings and one benzene ring bridged by six vinylene groups, is studied by quantum chemical methods. The molecule is derived by substituting three benzene rings in a truncated tetrahedron hydrocarbon C36H24 with pyridine rings. The optimized molecular structure under C3v symmetry shows no imaginary vibrational modes at the B3LYP/cc-pVTZ level of theory. The hydrogen storage process is investigated based on the MP2/cc-pVTZ method. Like the structure before substitution, the C33H21N3 molecule has a cavity that stores a hydrogen molecule with a binding energy of − 140 meV. The Langmuir isotherm shows that this cavity can store hydrogen at higher temperatures and lower pressures than usual physisorption materials. The C33H21N3 molecule has a kinetic advantage over the C36H24 molecule because the former molecule has a lower barrier (+ 560 meV) for the hydrogen molecule entering the cavity compared with the latter molecule (+ 730 meV) owing to the lack of hydrogen atoms narrowing the opening. |
| Databáze: | OpenAIRE |
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