TY  - JOUR
AU  - Yoon, Min-Seok
AU  - Hur, Jae
AU  - Park, Seo-Hui
AU  - Lee, Ui-Jong
AU  - Xu, Guanglong
AU  - Park, Hyung-Ki
AU  - Suh, Byeong-Chan
AU  - Kim, Young Min
AU  - Ko, Won-Seok
PY  - 2024
TI  - Role of solute elements in Mg-Mg2Ni hydrogen storage alloys: A first-principles calculation study
JO  - Journal of Magnesium and Alloys
SN  - 2213-9567
SP  - 4574
EP  - 4593
VL  - 12
IS  - 11
AB  - The effects of various alloying elements on the performance of Mg-Mg2Ni hydrogen storage alloys were investigated by performing first-principles density functional theory calculations. We examined the important characteristics of hydrogen storage alloys by considering both Mg-based solid solution and Mg2Ni-based intermetallic compound phases, where the hydride forms are MgH2 and Mg2NiH4, respectively. In particular, qualitatively valid information for predicting changes in plateau pressures in the pressure-composition-temperature (PCT) curve was provided by calculating changes in the energy of related hydrogenation reactions. The effects of alloying elements on volume changes due to hydrogenation reactions were also obtained to provide additional criteria for the practical use of hydrogen storage alloys. For the Mg2Ni-based intermetallic compound, we examined the site preference of each alloying element, considering the designated stoichiometry of the base alloy. Based on the revealed site preferences, the effects of various possible alloying elements on the properties of Mg2Ni-based hydrides were also examined. Electronic structure analyses were further conducted to elucidate the detailed mechanisms underlying the role of the additional solute elements.
UR  - https://doi.org/10.1016/j.jma.2024.11.019
DO  - 10.1016/j.jma.2024.11.019