A DFT study on electronic properties of MgH2 with charged vacancies

FRANCISCO GAZTAÑAGA; ROMINA LUNA; PAULA JASEN; ALFREDO JUAN

Ankara

Simposio; mESC-IS 2015, Int. Symposium on Materials for Energy Storage and ConversionMETU; 2015

The magnesium is considered a very promising element for hydrogen storage due to its high storage capacity (7.5 wt.%H) and its low cost. Magnesium absorbs gaseous hydrogen forming magnesium hydride (MgH2), in a reversible reaction. The MgH2 can cristallize in differrent phases, particularlly we study the β-phases (P4/mnm). Nevertheless, the Mg-H bond is to strong for this reazon several experimental and theoretical research works have been employed in this regard, like doping with different transition metals and point defects. In this work we study the electronic properties of H, Mg and the complex H-Mg vacancies with different charge states induces in solid MgH2.