Excellent destabilization effect and ideal desorption temperature in the hydride Mg2FeH6 substituted with yttrium; a first principles study

Effects of Ni precursors on the formation of Mg–Fe–Ni intermetallic hydrides, kinetics, and reversibility

“…The samples were prepared by (i) milling MgH 2 with the plain steel containing TM impurities (e.g., 316L stainless steel and g-Fe(Ni) nanoparticles) 8,18,19 and (ii) compositing TMs in metallic form or compounds with Mg + Fe, MgH 2 + Fe, or Mg 2 FeH 6 . [20][21][22][23][24][25] These processes increased Mg 2 FeH 6 yield with the improved kinetic properties and reversibility. Immediate reaction between MgH 2 and 316L SS via either reactive ball milling under hydrogen pressure or ball milling under Ar atmosphere and annealing under hydrogen pressure resulted in partial substitution of Fe with Cr and Ni to form Mg 2 (Fe, Cr, Ni)H x .…”

New insight into the structural and physical properties of AlH 3

“…However, the key problem of hydrogen energy is the storage of stable hydrogen (H or H 2 ) in a solid material 13‐15 . Therefore, an important work is to study and explore the structural stability and the behavior of the stored hydrogen in a solid material 16‐18 …”

“…[13][14][15] Therefore, an important work is to study and explore the structural stability and the behavior of the stored hydrogen in a solid material. [16][17][18] For hydrogen storage materials, the Al H hydrides have drawn great interest owing to the excellent storage capacity, low density and low decomposition temperature (about 120 C-200 C). 19,20 Compared to the density of pure Al (2.7 g/cm 3 ), the density of AlH 3 is only about of 1.45 g/cm 3 .…”

Insights into a Thermodynamically Optimal Synthesis of the Ternary Complex Hydride Mg2FeH6 for High-Density Thermal Energy Storage

“…Moreover, Mg 2 FeH 6 can significantly catalyze MgH 2 by reducing its hydrogen desorption temperature. Recently, using the first-principles study, Ri et al investigated the thermal stability of Y by substituting Fe in the Mg 2 FeH 6 phase (Mg 8 Fe 3 YH 24 ). The phonon DOS of this material showed a negative frequency mode, which hints at an unstable vibration mode.…”