Ab initio simulation of the hydrogen absorption of M-Mg-Ni metal hydride.

One of the main challenges to fully utilize hydrogen as a green and renewable energy vector is its storage. Here we employ first principles calculations to study the absorption of hydrogen in ternary compounds of type M-Mg-Ni. We perform density functional theory (DFT) calculations with the Abinit software to study two materials: Nd₃MgNi₁₄ and La₃MgNi₁₄. These compounds occur in two different phases at room temperature: the trigonal phase and the hexagonal phase. We aim to accurately predict the energy of absorption, the desorption temperature and the location of absorption sites. In this talk, we discuss the procedure, its accuracy compared with experimental results from the scientific literature and further possible improvements to reduce the computational resource needed and to improve the accuracy.