First-principles study on the dehydrogenation characteristics of LiBH4 modified by Ti
The dehydrogenation characteristics of LiBH4 modified by Ti are investigated by first-principles calculations. Ti doping is shown to kinetically favor H-desorption, by reducing the energy cost that H atom needs to release from the bulk. This improvement in H-desorption may be ascribed to the weaker...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2017-01-01
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| Series: | Results in Physics |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2211379717304874 |