First-principles studies of lithium hydride series for hydrogen storage

ROCIO P. NAPÁN MALDONADO; E. L. PELTZER Y BLANCÁ

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

PERGAMON-ELSEVIER SCIENCE LTD

Lugar: Amsterdam; Año: 2012 vol. 37 p. 5784 - 5789

0360-3199

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 LieH 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 crystal structures, with the purpose of comparing the formation energies in all cases, and determine which is the structure, with the best structural properties for applications as hydrogen reservoir. The comparisons between the results obtained in the structures of lithiumehydride are discussed in this work. eH 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 crystal structures, with the purpose of comparing the formation energies in all cases, and determine which is the structure, with the best structural properties for applications as hydrogen reservoir. The comparisons between the results obtained in the structures of lithiumehydride are discussed in this work.