First-principles studies of lithium hydride series for hydrogen storage
- Napan Maldonado, Rocio del Pilar
- Peltzer y Blanca, Eitel Leopoldo
DOIAbstract
The application of hydrogen as a clean energy source is based on storage of hydrogen. In metal hydrides is possible, since many metals react readily with hydrogen forming a stable metal hydride. Thus, saline hydrides such as lithium hydride have appeared as new alternatives to this, because of their high reactivity and reversibility. The first principles calculations based on density functional theory (DFT) have been used to study the physical properties of several Li-H compounds. The crystal structure, electronic properties and internal optimization parameters are treated by the LAPW method implemented in the WIEN2k code. In the present study we show the comparison of three different phases of lithium hydride compounds, in six different cr...
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