Abstract
First-principle calculations have been performed to study the intermetallic alloys MgCoxNi1−x and intermetallic hydrides MgCoxNi1−xH3 using full-potential local orbital (FPLO). The electronic structure of Mg-hydride-based alloys has been elaborated to predict further modifications which destabilize the corresponding hydrides. In this paper, we have demonstrated that the insertion of Co element plays a crucial role in the stability of doped intermetallic hydrides (MgCo0.50Ni0.50H3, MgCo0.75Ni0.25H3 and MgCo0.875Ni0.125H3), by enhancing the hydrogen storage capacities which becomes around 3.488 wt%, also the desorption temperature has improved significantly. Therefore, the mixture between Co and Ni plays an important role in the hydrogen uptake mechanism in the target intermetallic matrix.
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