A DFT study on electronic properties of MgH2 with charged vacancies

GAZTAÑAGA, F.; C. R. LUNA; P. JASEN; A. JUAN

Ankara

Simposio; mESC-IS 2015, International Symposium on Materials for Energy Storage and Conversion; 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 [2]. 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.