Enhanced hydrogen sorption on Mg_(17)Al_(12)alloy induced adding Li: A first principle study

摘要

The adsorption and dissociation properties of hydrogen on the Li-adsorbed and -substituted Mg17Al12 (1 0 0) surfaces are investigated by using the first principle calculations. Compared with the clean (1 0 0) surface, the adsorption energies of H and H-2 on the Mg17Al12 (1 0 0) surfaces with a small amount of Li are evidently improved. Moreover, the barrier energy of H2 dissociation on the Li-adsorbed Mg17Al12 (1 0 0) system is notably reduced 0.51 eV. The catalytic effects of Li on the enhanced hydrogenation properties of the Mg17Al12 surfaces are discussed.