First-principles computational study of hydrogen storage in silicon clathrates
Density functional theory (DFT) was utilized to compute the gravimetric capacity, volumetric capacity, and the binding energy of hydrogen molecules in silicon clathrates with guest (A) atoms such as Ba, Na, and Li, and framework substitutional atoms (M) such as C, Al, and Cu. The DFT computations sh...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
Taylor & Francis Group
2018-01-01
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| Series: | Materials Research Letters |
| Subjects: | |
| Online Access: | http://dx.doi.org/10.1080/21663831.2017.1396261 |